N-octadecoxypropan-1-amine

C21H45NO — CID 18519352

IUPACN-octadecoxypropan-1-amine
SMILESCCCCCCCCCCCCCCCCCCONCCC
InChIInChI=1S/C21H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22-20-4-2/h22H,3-21H2,1-2H3
InChIKeyXSXOEOPPTJDOEV-UHFFFAOYSA-N
MW327.60 g/mol
LogP7.18
Rot. Bonds20

About N-octadecoxypropan-1-amine

N-octadecoxypropan-1-amine (PubChem CID 18519352) has the molecular formula C21H45NO and a molecular weight of 327.60 g/mol. Its IUPAC name is N-octadecoxypropan-1-amine.

Molecular Properties

Compound NameN-octadecoxypropan-1-amine
PubChem CID18519352
Molecular FormulaC21H45NO
Molecular Weight327.60 g/mol
Exact Mass327.35
IUPAC NameN-octadecoxypropan-1-amine
SMILESCCCCCCCCCCCCCCCCCCONCCC
InChIInChI=1S/C21H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22-20-4-2/h22H,3-21H2,1-2H3
InChIKeyXSXOEOPPTJDOEV-UHFFFAOYSA-N
XLogP7.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 57.18
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-octadecoxypropan-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

Related Compounds

cyclopropane;N-dodecoxypropan-1-amine
CID 130367915
N-(2-hexoxyethoxy)propan-1-amine
CID 88792520
CID 174727700
CID 174727700
3-dodecoxy-N-tetradecoxypropan-1-amine
CID 87645164
N-butoxydecan-1-amine
CID 154317996
N-heptoxyethanamine
CID 88792401
N-[2-(pentylamino)oxyethoxy]pentan-1-amine
CID 87873811
CID 159860963
CID 159860963
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of N-octadecoxypropan-1-amine?
The IUPAC name of N-octadecoxypropan-1-amine (CID 18519352) is N-octadecoxypropan-1-amine.
What is the SMILES notation for N-octadecoxypropan-1-amine?
The canonical SMILES for N-octadecoxypropan-1-amine is CCCCCCCCCCCCCCCCCCONCCC.
What is the InChIKey of N-octadecoxypropan-1-amine?
The InChIKey is XSXOEOPPTJDOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22-20-4-2/h22H,3-21H2,1-2H3.
What are the key properties of N-octadecoxypropan-1-amine?
N-octadecoxypropan-1-amine has a molecular weight of 327.60 g/mol, XLogP of 7.18, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecoxypropan-1-amine is sourced from PubChem (CID 18519352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).