2-methyl-N-propyloctan-1-amine

C12H27N — CID 62529682

IUPAC2-methyl-N-propyloctan-1-amine
SMILESCCCCCCC(C)CNCCC
InChIInChI=1S/C12H27N/c1-4-6-7-8-9-12(3)11-13-10-5-2/h12-13H,4-11H2,1-3H3
InChIKeyHNMMLKTULKTPMM-UHFFFAOYSA-N
MW185.35 g/mol
LogP3.59
Rot. Bonds9

About 2-methyl-N-propyloctan-1-amine

2-methyl-N-propyloctan-1-amine (PubChem CID 62529682) has the molecular formula C12H27N and a molecular weight of 185.35 g/mol. Its IUPAC name is 2-methyl-N-propyloctan-1-amine.

Molecular Properties

Compound Name2-methyl-N-propyloctan-1-amine
PubChem CID62529682
Molecular FormulaC12H27N
Molecular Weight185.35 g/mol
Exact Mass185.21
IUPAC Name2-methyl-N-propyloctan-1-amine
SMILESCCCCCCC(C)CNCCC
InChIInChI=1S/C12H27N/c1-4-6-7-8-9-12(3)11-13-10-5-2/h12-13H,4-11H2,1-3H3
InChIKeyHNMMLKTULKTPMM-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-methyl-N-propyloctan-1-amine?
The IUPAC name of 2-methyl-N-propyloctan-1-amine (CID 62529682) is 2-methyl-N-propyloctan-1-amine.
What is the SMILES notation for 2-methyl-N-propyloctan-1-amine?
The canonical SMILES for 2-methyl-N-propyloctan-1-amine is CCCCCCC(C)CNCCC.
What is the InChIKey of 2-methyl-N-propyloctan-1-amine?
The InChIKey is HNMMLKTULKTPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N/c1-4-6-7-8-9-12(3)11-13-10-5-2/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-methyl-N-propyloctan-1-amine?
2-methyl-N-propyloctan-1-amine has a molecular weight of 185.35 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propyloctan-1-amine is sourced from PubChem (CID 62529682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).