1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine

C31H63NO2 — CID 123184544

IUPAC1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine
SMILESCCCCCC=CCC(C)CCCCCCCCCOCC(COCCCCCCC)N(C)C
InChIInChI=1S/C31H63NO2/c1-6-8-10-12-16-20-24-30(3)25-21-17-14-13-15-19-23-27-34-29-31(32(4)5)28-33-26-22-18-11-9-7-2/h16,20,30-31H,6-15,17-19,21-29H2,1-5H3
InChIKeyWDLQDCPFTNXXRJ-UHFFFAOYSA-N
MW481.85 g/mol
LogP9.20
Rot. Bonds27

About 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine

1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine (PubChem CID 123184544) has the molecular formula C31H63NO2 and a molecular weight of 481.85 g/mol. Its IUPAC name is 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine.

Molecular Properties

Compound Name1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine
PubChem CID123184544
Molecular FormulaC31H63NO2
Molecular Weight481.85 g/mol
Exact Mass481.49
IUPAC Name1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine
SMILESCCCCCC=CCC(C)CCCCCCCCCOCC(COCCCCCCC)N(C)C
InChIInChI=1S/C31H63NO2/c1-6-8-10-12-16-20-24-30(3)25-21-17-14-13-15-19-23-27-34-29-31(32(4)5)28-33-26-22-18-11-9-7-2/h16,20,30-31H,6-15,17-19,21-29H2,1-5H3
InChIKeyWDLQDCPFTNXXRJ-UHFFFAOYSA-N
XLogP9.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.85
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-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

1-[(Z)-docos-13-enoxy]-N,N-dimethyl-3-octoxypropan-2-amine
CID 89480635
(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine
CID 123596802
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974
(2S)-1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-hexoxy-N,N-dimethylpropan-2-amine;(2S)-1-[(Z)-docos-13-enoxy]-3-hexoxy-N,N-dimethylpropan-2-amine
CID 174223375
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863
(2S)-N,N-dimethyl-1-nonoxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766865
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydecan-2-amine
CID 123232356
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
CID 123185025
(Z)-16-[2-(dimethylamino)-3-heptoxypropoxy]-2-methylhexadec-7-enoic acid
CID 174242859
(Z)-16-[2-(dimethylamino)-3-nonoxypropoxy]-2-methylhexadec-7-enoic acid
CID 174242906
(E)-10-methyloctadec-7-ene
CID 173194246

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine?
The IUPAC name of 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine (CID 123184544) is 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine.
What is the SMILES notation for 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine?
The canonical SMILES for 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine is CCCCCC=CCC(C)CCCCCCCCCOCC(COCCCCCCC)N(C)C.
What is the InChIKey of 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine?
The InChIKey is WDLQDCPFTNXXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63NO2/c1-6-8-10-12-16-20-24-30(3)25-21-17-14-13-15-19-23-27-34-29-31(32(4)5)28-33-26-22-18-11-9-7-2/h16,20,30-31H,6-15,17-19,21-29H2,1-5H3.
What are the key properties of 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine?
1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine has a molecular weight of 481.85 g/mol, XLogP of 9.20, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-N,N-dimethyl-3-(10-methyloctadec-12-enoxy)propan-2-amine is sourced from PubChem (CID 123184544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).