N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine

C39H93N9O — CID 160727812

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
SMILESC.C.C.C/C(CC(C)C)=N\CCNCC/N=C(\C)CC(C)C.C/C(CC(C)C)=N\CCNCCN.CC(=O)CC(C)C.NCCNCCN
InChIInChI=1S/C16H33N3.C10H23N3.C6H12O.C4H13N3.3CH4/c1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4;1-9(2)8-10(3)13-7-6-12-5-4-11;1-5(2)4-6(3)7;5-1-3-7-4-2-6;;;/h13-14,17H,7-12H2,1-6H3;9,12H,4-8,11H2,1-3H3;5H,4H2,1-3H3;7H,1-6H2;3*1H4/b18-15+,19-16+;13-10+;;;;;
InChIKeyRTYBXFACWFKVIX-OKLBNNRDSA-N
MW704.23 g/mol
LogP6.65
Rot. Bonds23

About N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine

N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine (PubChem CID 160727812) has the molecular formula C39H93N9O and a molecular weight of 704.23 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
PubChem CID160727812
Molecular FormulaC39H93N9O
Molecular Weight704.23 g/mol
Exact Mass703.75
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
SMILESC.C.C.C/C(CC(C)C)=N\CCNCC/N=C(\C)CC(C)C.C/C(CC(C)C)=N\CCNCCN.CC(=O)CC(C)C.NCCNCCN
InChIInChI=1S/C16H33N3.C10H23N3.C6H12O.C4H13N3.3CH4/c1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4;1-9(2)8-10(3)13-7-6-12-5-4-11;1-5(2)4-6(3)7;5-1-3-7-4-2-6;;;/h13-14,17H,7-12H2,1-6H3;9,12H,4-8,11H2,1-3H3;5H,4H2,1-3H3;7H,1-6H2;3*1H4/b18-15+,19-16+;13-10+;;;;;
InChIKeyRTYBXFACWFKVIX-OKLBNNRDSA-N
XLogP6.65
TPSA168.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.23
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine with MolForge

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Related Compounds

N'-(2-aminoethyl)ethane-1,2-diamine;4-methylpentan-2-one;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
CID 159469073
4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine
CID 162164325

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine (CID 160727812) is N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine is C.C.C.C/C(CC(C)C)=N\CCNCC/N=C(\C)CC(C)C.C/C(CC(C)C)=N\CCNCCN.CC(=O)CC(C)C.NCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine?
The InChIKey is RTYBXFACWFKVIX-OKLBNNRDSA-N. The full InChI is InChI=1S/C16H33N3.C10H23N3.C6H12O.C4H13N3.3CH4/c1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4;1-9(2)8-10(3)13-7-6-12-5-4-11;1-5(2)4-6(3)7;5-1-3-7-4-2-6;;;/h13-14,17H,7-12H2,1-6H3;9,12H,4-8,11H2,1-3H3;5H,4H2,1-3H3;7H,1-6H2;3*1H4/b18-15+,19-16+;13-10+;;;;;.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine?
N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine has a molecular weight of 704.23 g/mol, XLogP of 6.65, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine is sourced from PubChem (CID 160727812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).