3-hexyl-2-N,3-dimethylnonane-1,2-diamine

C17H38N2 — CID 54188638

IUPAC3-hexyl-2-N,3-dimethylnonane-1,2-diamine
SMILESCCCCCCC(C)(CCCCCC)C(CN)NC
InChIInChI=1S/C17H38N2/c1-5-7-9-11-13-17(3,16(15-18)19-4)14-12-10-8-6-2/h16,19H,5-15,18H2,1-4H3
InChIKeyPGXQIERCBABMKR-UHFFFAOYSA-N
MW270.50 g/mol
LogP4.48
Rot. Bonds13

About 3-hexyl-2-N,3-dimethylnonane-1,2-diamine

3-hexyl-2-N,3-dimethylnonane-1,2-diamine (PubChem CID 54188638) has the molecular formula C17H38N2 and a molecular weight of 270.50 g/mol. Its IUPAC name is 3-hexyl-2-N,3-dimethylnonane-1,2-diamine.

Molecular Properties

Compound Name3-hexyl-2-N,3-dimethylnonane-1,2-diamine
PubChem CID54188638
Molecular FormulaC17H38N2
Molecular Weight270.50 g/mol
Exact Mass270.30
IUPAC Name3-hexyl-2-N,3-dimethylnonane-1,2-diamine
SMILESCCCCCCC(C)(CCCCCC)C(CN)NC
InChIInChI=1S/C17H38N2/c1-5-7-9-11-13-17(3,16(15-18)19-4)14-12-10-8-6-2/h16,19H,5-15,18H2,1-4H3
InChIKeyPGXQIERCBABMKR-UHFFFAOYSA-N
XLogP4.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-hexyl-2-N,3-dimethylnonane-1,2-diamine?
The IUPAC name of 3-hexyl-2-N,3-dimethylnonane-1,2-diamine (CID 54188638) is 3-hexyl-2-N,3-dimethylnonane-1,2-diamine.
What is the SMILES notation for 3-hexyl-2-N,3-dimethylnonane-1,2-diamine?
The canonical SMILES for 3-hexyl-2-N,3-dimethylnonane-1,2-diamine is CCCCCCC(C)(CCCCCC)C(CN)NC.
What is the InChIKey of 3-hexyl-2-N,3-dimethylnonane-1,2-diamine?
The InChIKey is PGXQIERCBABMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N2/c1-5-7-9-11-13-17(3,16(15-18)19-4)14-12-10-8-6-2/h16,19H,5-15,18H2,1-4H3.
What are the key properties of 3-hexyl-2-N,3-dimethylnonane-1,2-diamine?
3-hexyl-2-N,3-dimethylnonane-1,2-diamine has a molecular weight of 270.50 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-N,3-dimethylnonane-1,2-diamine is sourced from PubChem (CID 54188638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).