1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine

C70H143N9O13 — CID 159086643

IUPAC1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
SMILESC/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CC(O)COCC(C)(C)COCC1CO1.C/C(CC(C)C)=N\CCNCC/N=C(\C)CC(C)C.CC(C)(COCC(O)CN(CCN)CCN)COCC1CO1.CC(C)(COCC1CO1)COCC1CO1.CO
InChIInChI=1S/C27H53N3O4.C16H33N3.C15H33N3O4.C11H20O4.CH4O/c1-21(2)13-23(5)28-9-11-30(12-10-29-24(6)14-22(3)4)15-25(31)16-32-19-27(7,8)20-33-17-26-18-34-26;1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4;1-15(2,12-21-9-14-10-22-14)11-20-8-13(19)7-18(5-3-16)6-4-17;1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10;1-2/h21-22,25-26,31H,9-20H2,1-8H3;13-14,17H,7-12H2,1-6H3;13-14,19H,3-12,16-17H2,1-2H3;9-10H,3-8H2,1-2H3;2H,1H3/b28-23+,29-24+;18-15+,19-16+;;;
InChIKeyKBNFNKLRLDTPPC-PQTDZZPOSA-N
MW1318.96 g/mol
LogP7.19
Rot. Bonds52

About 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine

1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine (PubChem CID 159086643) has the molecular formula C70H143N9O13 and a molecular weight of 1318.96 g/mol. Its IUPAC name is 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine.

Molecular Properties

Compound Name1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
PubChem CID159086643
Molecular FormulaC70H143N9O13
Molecular Weight1318.96 g/mol
Exact Mass1318.08
IUPAC Name1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
SMILESC/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CC(O)COCC(C)(C)COCC1CO1.C/C(CC(C)C)=N\CCNCC/N=C(\C)CC(C)C.CC(C)(COCC(O)CN(CCN)CCN)COCC1CO1.CC(C)(COCC1CO1)COCC1CO1.CO
InChIInChI=1S/C27H53N3O4.C16H33N3.C15H33N3O4.C11H20O4.CH4O/c1-21(2)13-23(5)28-9-11-30(12-10-29-24(6)14-22(3)4)15-25(31)16-32-19-27(7,8)20-33-17-26-18-34-26;1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4;1-15(2,12-21-9-14-10-22-14)11-20-8-13(19)7-18(5-3-16)6-4-17;1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10;1-2/h21-22,25-26,31H,9-20H2,1-8H3;13-14,17H,7-12H2,1-6H3;13-14,19H,3-12,16-17H2,1-2H3;9-10H,3-8H2,1-2H3;2H,1H3/b28-23+,29-24+;18-15+,19-16+;;;
InChIKeyKBNFNKLRLDTPPC-PQTDZZPOSA-N
XLogP7.19
TPSA286.18 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds52
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001318.96
LogP ≤ 57.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine?
The IUPAC name of 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine (CID 159086643) is 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine.
What is the SMILES notation for 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine?
The canonical SMILES for 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine is C/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CC(O)COCC(C)(C)COCC1CO1.C/C(CC(C)C)=N\CCNCC/N=C(\C)CC(C)C.CC(C)(COCC(O)CN(CCN)CCN)COCC1CO1.CC(C)(COCC1CO1)COCC1CO1.CO.
What is the InChIKey of 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine?
The InChIKey is KBNFNKLRLDTPPC-PQTDZZPOSA-N. The full InChI is InChI=1S/C27H53N3O4.C16H33N3.C15H33N3O4.C11H20O4.CH4O/c1-21(2)13-23(5)28-9-11-30(12-10-29-24(6)14-22(3)4)15-25(31)16-32-19-27(7,8)20-33-17-26-18-34-26;1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4;1-15(2,12-21-9-14-10-22-14)11-20-8-13(19)7-18(5-3-16)6-4-17;1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10;1-2/h21-22,25-26,31H,9-20H2,1-8H3;13-14,17H,7-12H2,1-6H3;13-14,19H,3-12,16-17H2,1-2H3;9-10H,3-8H2,1-2H3;2H,1H3/b28-23+,29-24+;18-15+,19-16+;;;.
What are the key properties of 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine?
1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine has a molecular weight of 1318.96 g/mol, XLogP of 7.19, 52 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-aminoethyl)amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;methanol;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine is sourced from PubChem (CID 159086643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).