1-hexoxy-N-methylhenicos-12-en-2-amine

C28H57NO — CID 123678312

IUPAC1-hexoxy-N-methylhenicos-12-en-2-amine
SMILESCCCCCCCCC=CCCCCCCCCCC(COCCCCCC)NC
InChIInChI=1S/C28H57NO/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(29-3)27-30-26-24-9-7-5-2/h14-15,28-29H,4-13,16-27H2,1-3H3
InChIKeyCRSVOQWRAJCPBP-UHFFFAOYSA-N
MW423.77 g/mol
LogP8.99
Rot. Bonds25

About 1-hexoxy-N-methylhenicos-12-en-2-amine

1-hexoxy-N-methylhenicos-12-en-2-amine (PubChem CID 123678312) has the molecular formula C28H57NO and a molecular weight of 423.77 g/mol. Its IUPAC name is 1-hexoxy-N-methylhenicos-12-en-2-amine.

Molecular Properties

Compound Name1-hexoxy-N-methylhenicos-12-en-2-amine
PubChem CID123678312
Molecular FormulaC28H57NO
Molecular Weight423.77 g/mol
Exact Mass423.44
IUPAC Name1-hexoxy-N-methylhenicos-12-en-2-amine
SMILESCCCCCCCCC=CCCCCCCCCCC(COCCCCCC)NC
InChIInChI=1S/C28H57NO/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(29-3)27-30-26-24-9-7-5-2/h14-15,28-29H,4-13,16-27H2,1-3H3
InChIKeyCRSVOQWRAJCPBP-UHFFFAOYSA-N
XLogP8.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine;hydrochloride
CID 145973098
(2S)-2-[[(E)-octadec-9-enoxy]methyl]pyrrolidine;hydrochloride
CID 145977822
16-Ethoxyhexadec-9-en-1-amine
CID 109650
(E)-16-ethoxyhexadec-9-en-1-amine
CID 6437490
N'-[2-[[(E)-18-ethoxyoctadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 6450523
(E)-22-ethoxydocos-13-en-1-amine
CID 6450540
N-methyl-1-(2,2,2-trifluoroethoxy)non-8-en-2-amine
CID 107009840
(2S)-2-[[(E)-octadec-9-enoxy]methyl]pyrrolidine
CID 145947547
(2S)-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine
CID 145948072
2-(cyclohexen-1-yl)-N-(2-undecoxyethyl)ethanamine
CID 22091473
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine
CID 56948152
(2S)-1-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]undecan-2-amine
CID 56948153

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-N-methylhenicos-12-en-2-amine?
The IUPAC name of 1-hexoxy-N-methylhenicos-12-en-2-amine (CID 123678312) is 1-hexoxy-N-methylhenicos-12-en-2-amine.
What is the SMILES notation for 1-hexoxy-N-methylhenicos-12-en-2-amine?
The canonical SMILES for 1-hexoxy-N-methylhenicos-12-en-2-amine is CCCCCCCCC=CCCCCCCCCCC(COCCCCCC)NC.
What is the InChIKey of 1-hexoxy-N-methylhenicos-12-en-2-amine?
The InChIKey is CRSVOQWRAJCPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(29-3)27-30-26-24-9-7-5-2/h14-15,28-29H,4-13,16-27H2,1-3H3.
What are the key properties of 1-hexoxy-N-methylhenicos-12-en-2-amine?
1-hexoxy-N-methylhenicos-12-en-2-amine has a molecular weight of 423.77 g/mol, XLogP of 8.99, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-N-methylhenicos-12-en-2-amine is sourced from PubChem (CID 123678312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).