N-octadecyl-N-propoxyoctadecan-1-amine

C39H81NO — CID 22019862

IUPACN-octadecyl-N-propoxyoctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)OCCC
InChIInChI=1S/C39H81NO/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(41-39-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-39H2,1-3H3
InChIKeyWAFNKFJLNBKINZ-UHFFFAOYSA-N
MW580.08 g/mol
LogP14.15
Rot. Bonds37

About N-octadecyl-N-propoxyoctadecan-1-amine

N-octadecyl-N-propoxyoctadecan-1-amine (PubChem CID 22019862) has the molecular formula C39H81NO and a molecular weight of 580.08 g/mol. Its IUPAC name is N-octadecyl-N-propoxyoctadecan-1-amine.

Molecular Properties

Compound NameN-octadecyl-N-propoxyoctadecan-1-amine
PubChem CID22019862
Molecular FormulaC39H81NO
Molecular Weight580.08 g/mol
Exact Mass579.63
IUPAC NameN-octadecyl-N-propoxyoctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)OCCC
InChIInChI=1S/C39H81NO/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(41-39-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-39H2,1-3H3
InChIKeyWAFNKFJLNBKINZ-UHFFFAOYSA-N
XLogP14.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.08
LogP ≤ 514.15
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-dodecyl-N-ethoxydodecan-1-amine
CID 152741413
N-butyl-N-ethoxydodecan-1-amine
CID 150955384
N-butyl-N-ethoxypentan-1-amine
CID 174575432
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
(9Z,12Z)-N-[4-(dimethylamino)butoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 139508900
N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine
CID 139508918
N,N-dimethylnonadecan-1-amine
CID 546994
N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethyltetracosan-1-amine;hydrochloride
CID 173002341
decane;ruthenium
CID 160818595
N,N-dimethyloctan-1-amine;trihydrochloride
CID 172784847
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-N-propoxyoctadecan-1-amine?
The IUPAC name of N-octadecyl-N-propoxyoctadecan-1-amine (CID 22019862) is N-octadecyl-N-propoxyoctadecan-1-amine.
What is the SMILES notation for N-octadecyl-N-propoxyoctadecan-1-amine?
The canonical SMILES for N-octadecyl-N-propoxyoctadecan-1-amine is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)OCCC.
What is the InChIKey of N-octadecyl-N-propoxyoctadecan-1-amine?
The InChIKey is WAFNKFJLNBKINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H81NO/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(41-39-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-39H2,1-3H3.
What are the key properties of N-octadecyl-N-propoxyoctadecan-1-amine?
N-octadecyl-N-propoxyoctadecan-1-amine has a molecular weight of 580.08 g/mol, XLogP of 14.15, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-N-propoxyoctadecan-1-amine is sourced from PubChem (CID 22019862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).