(E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine

C23H38ClNO — CID 102571937

IUPAC(E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine
SMILESCCC/C=C/CCC(CCCCCCC)N(Cl)Cc1cccc(OC)c1
InChIInChI=1S/C23H38ClNO/c1-4-6-8-10-12-16-22(17-13-11-9-7-5-2)25(24)20-21-15-14-18-23(19-21)26-3/h8,10,14-15,18-19,22H,4-7,9,11-13,16-17,20H2,1-3H3/b10-8+
InChIKeyBPGZGQVUIPBQFX-CSKARUKUSA-N
MW380.02 g/mol
LogP7.52
Rot. Bonds15

About (E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine

(E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine (PubChem CID 102571937) has the molecular formula C23H38ClNO and a molecular weight of 380.02 g/mol. Its IUPAC name is (E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine.

Molecular Properties

Compound Name(E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine
PubChem CID102571937
Molecular FormulaC23H38ClNO
Molecular Weight380.02 g/mol
Exact Mass379.26
IUPAC Name(E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine
SMILESCCC/C=C/CCC(CCCCCCC)N(Cl)Cc1cccc(OC)c1
InChIInChI=1S/C23H38ClNO/c1-4-6-8-10-12-16-22(17-13-11-9-7-5-2)25(24)20-21-15-14-18-23(19-21)26-3/h8,10,14-15,18-19,22H,4-7,9,11-13,16-17,20H2,1-3H3/b10-8+
InChIKeyBPGZGQVUIPBQFX-CSKARUKUSA-N
XLogP7.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.02
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(3-methoxyphenyl)methyl]-2-N-methyloctane-1,2-diamine
CID 61420511
1-(3-methoxyphenyl)dodecan-2-amine
CID 63417344
N-ethyl-1-(3-methoxyphenyl)octan-2-amine
CID 62602505
1-methoxy-3-nonadecylbenzene
CID 154507578
N-heptan-2-yl-N-[(3-methoxyphenyl)methyl]butanamide
CID 71107037
2-[(3-methoxyphenyl)methyl]octan-1-ol
CID 66058454
1-methoxy-3-(2-methoxyhexyl)benzene
CID 122208727
1-(3-methoxyphenyl)pentan-2-ol
CID 61261615
1-(3-methoxyphenyl)-N-methyloctan-1-amine
CID 62606041
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073
1-(3-methoxyphenyl)non-8-en-2-ol
CID 107008507

Frequently Asked Questions

What is the IUPAC name of (E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine?
The IUPAC name of (E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine (CID 102571937) is (E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine.
What is the SMILES notation for (E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine?
The canonical SMILES for (E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine is CCC/C=C/CCC(CCCCCCC)N(Cl)Cc1cccc(OC)c1.
What is the InChIKey of (E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine?
The InChIKey is BPGZGQVUIPBQFX-CSKARUKUSA-N. The full InChI is InChI=1S/C23H38ClNO/c1-4-6-8-10-12-16-22(17-13-11-9-7-5-2)25(24)20-21-15-14-18-23(19-21)26-3/h8,10,14-15,18-19,22H,4-7,9,11-13,16-17,20H2,1-3H3/b10-8+.
What are the key properties of (E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine?
(E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine has a molecular weight of 380.02 g/mol, XLogP of 7.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-chloro-N-[(3-methoxyphenyl)methyl]pentadec-4-en-8-amine is sourced from PubChem (CID 102571937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).