N-butoxypentan-1-amine

C9H21NO — CID 87793664

IUPACN-butoxypentan-1-amine
SMILESCCCCCNOCCCC
InChIInChI=1S/C9H21NO/c1-3-5-7-8-10-11-9-6-4-2/h10H,3-9H2,1-2H3
InChIKeyDOYGDLKOJPMMKT-UHFFFAOYSA-N
MW159.27 g/mol
LogP2.50
Rot. Bonds8

About N-butoxypentan-1-amine

N-butoxypentan-1-amine (PubChem CID 87793664) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is N-butoxypentan-1-amine.

Molecular Properties

Compound NameN-butoxypentan-1-amine
PubChem CID87793664
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC NameN-butoxypentan-1-amine
SMILESCCCCCNOCCCC
InChIInChI=1S/C9H21NO/c1-3-5-7-8-10-11-9-6-4-2/h10H,3-9H2,1-2H3
InChIKeyDOYGDLKOJPMMKT-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butoxypentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butoxypentan-1-amine?
The IUPAC name of N-butoxypentan-1-amine (CID 87793664) is N-butoxypentan-1-amine.
What is the SMILES notation for N-butoxypentan-1-amine?
The canonical SMILES for N-butoxypentan-1-amine is CCCCCNOCCCC.
What is the InChIKey of N-butoxypentan-1-amine?
The InChIKey is DOYGDLKOJPMMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO/c1-3-5-7-8-10-11-9-6-4-2/h10H,3-9H2,1-2H3.
What are the key properties of N-butoxypentan-1-amine?
N-butoxypentan-1-amine has a molecular weight of 159.27 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butoxypentan-1-amine is sourced from PubChem (CID 87793664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).