3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine

C9H19N3 — CID 174083122

IUPAC3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine
SMILESC/N=C(\C=CN)CNCC(C)C
InChIInChI=1S/C9H19N3/c1-8(2)6-12-7-9(11-3)4-5-10/h4-5,8,12H,6-7,10H2,1-3H3/b5-4?,11-9+
InChIKeyGJJWDBZIXJZWGO-MSMJHJSDSA-N
MW169.27 g/mol
LogP0.78
Rot. Bonds5

About 3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine

3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine (PubChem CID 174083122) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is 3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine.

Molecular Properties

Compound Name3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine
PubChem CID174083122
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine
SMILESC/N=C(\C=CN)CNCC(C)C
InChIInChI=1S/C9H19N3/c1-8(2)6-12-7-9(11-3)4-5-10/h4-5,8,12H,6-7,10H2,1-3H3/b5-4?,11-9+
InChIKeyGJJWDBZIXJZWGO-MSMJHJSDSA-N
XLogP0.78
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine?
The IUPAC name of 3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine (CID 174083122) is 3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine.
What is the SMILES notation for 3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine?
The canonical SMILES for 3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine is C/N=C(\C=CN)CNCC(C)C.
What is the InChIKey of 3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine?
The InChIKey is GJJWDBZIXJZWGO-MSMJHJSDSA-N. The full InChI is InChI=1S/C9H19N3/c1-8(2)6-12-7-9(11-3)4-5-10/h4-5,8,12H,6-7,10H2,1-3H3/b5-4?,11-9+.
What are the key properties of 3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine?
3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine has a molecular weight of 169.27 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimino-N'-(2-methylpropyl)but-1-ene-1,4-diamine is sourced from PubChem (CID 174083122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).