(9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine

C28H47N — CID 162647667

IUPAC(9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C28H47N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-27(4)28-23-25(2)22-26(3)24-28/h9-10,12-13,22-24,27,29H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-
InChIKeyIEFIRQNYSAHWKL-UTJQPWESSA-N
MW397.69 g/mol
LogP8.77
Rot. Bonds17

About (9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine

(9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine (PubChem CID 162647667) has the molecular formula C28H47N and a molecular weight of 397.69 g/mol. Its IUPAC name is (9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine.

Molecular Properties

Compound Name(9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine
PubChem CID162647667
Molecular FormulaC28H47N
Molecular Weight397.69 g/mol
Exact Mass397.37
IUPAC Name(9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C28H47N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-27(4)28-23-25(2)22-26(3)24-28/h9-10,12-13,22-24,27,29H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-
InChIKeyIEFIRQNYSAHWKL-UTJQPWESSA-N
XLogP8.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine?
The IUPAC name of (9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine (CID 162647667) is (9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine.
What is the SMILES notation for (9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine?
The canonical SMILES for (9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCNC(C)c1cc(C)cc(C)c1.
What is the InChIKey of (9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine?
The InChIKey is IEFIRQNYSAHWKL-UTJQPWESSA-N. The full InChI is InChI=1S/C28H47N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-27(4)28-23-25(2)22-26(3)24-28/h9-10,12-13,22-24,27,29H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-.
What are the key properties of (9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine?
(9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine has a molecular weight of 397.69 g/mol, XLogP of 8.77, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[1-(3,5-dimethylphenyl)ethyl]octadeca-9,12-dien-1-amine is sourced from PubChem (CID 162647667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).