1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine

C20H45N3 — CID 18364443

IUPAC1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine
SMILESCCC(C)N(C(C)CC)C(CNCCN)(C(C)CC)C(C)CC
InChIInChI=1S/C20H45N3/c1-9-16(5)20(17(6)10-2,15-22-14-13-21)23(18(7)11-3)19(8)12-4/h16-19,22H,9-15,21H2,1-8H3
InChIKeyDDKLWPDIWQSYSW-UHFFFAOYSA-N
MW327.60 g/mol
LogP4.26
Rot. Bonds13

About 1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine

1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine (PubChem CID 18364443) has the molecular formula C20H45N3 and a molecular weight of 327.60 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine
PubChem CID18364443
Molecular FormulaC20H45N3
Molecular Weight327.60 g/mol
Exact Mass327.36
IUPAC Name1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine
SMILESCCC(C)N(C(C)CC)C(CNCCN)(C(C)CC)C(C)CC
InChIInChI=1S/C20H45N3/c1-9-16(5)20(17(6)10-2,15-22-14-13-21)23(18(7)11-3)19(8)12-4/h16-19,22H,9-15,21H2,1-8H3
InChIKeyDDKLWPDIWQSYSW-UHFFFAOYSA-N
XLogP4.26
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine?
The IUPAC name of 1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine (CID 18364443) is 1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine.
What is the SMILES notation for 1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine?
The canonical SMILES for 1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine is CCC(C)N(C(C)CC)C(CNCCN)(C(C)CC)C(C)CC.
What is the InChIKey of 1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine?
The InChIKey is DDKLWPDIWQSYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45N3/c1-9-16(5)20(17(6)10-2,15-22-14-13-21)23(18(7)11-3)19(8)12-4/h16-19,22H,9-15,21H2,1-8H3.
What are the key properties of 1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine?
1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine has a molecular weight of 327.60 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-2-N,2-N,2-tri(butan-2-yl)-3-methylpentane-1,2-diamine is sourced from PubChem (CID 18364443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).