1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine

C9H23N3 — CID 87094266

IUPAC1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCCCCN
InChIInChI=1S/C9H23N3/c1-9(2,11)5-8-12-7-4-3-6-10/h12H,3-8,10-11H2,1-2H3
InChIKeyXDAXUDLKXZRNQX-UHFFFAOYSA-N
MW173.30 g/mol
LogP0.44
Rot. Bonds7

About 1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine

1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine (PubChem CID 87094266) has the molecular formula C9H23N3 and a molecular weight of 173.30 g/mol. Its IUPAC name is 1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine
PubChem CID87094266
Molecular FormulaC9H23N3
Molecular Weight173.30 g/mol
Exact Mass173.19
IUPAC Name1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCCCCN
InChIInChI=1S/C9H23N3/c1-9(2,11)5-8-12-7-4-3-6-10/h12H,3-8,10-11H2,1-2H3
InChIKeyXDAXUDLKXZRNQX-UHFFFAOYSA-N
XLogP0.44
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.30
LogP ≤ 50.44
H-Bond Donors ≤ 53
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-(4-aminobutyl)-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine (CID 87094266) is 1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine is CC(C)(N)CCNCCCCN.
What is the InChIKey of 1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine?
The InChIKey is XDAXUDLKXZRNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N3/c1-9(2,11)5-8-12-7-4-3-6-10/h12H,3-8,10-11H2,1-2H3.
What are the key properties of 1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine?
1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine has a molecular weight of 173.30 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-aminobutyl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 87094266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).