(3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine

C28H38N2 — CID 143995489

IUPAC(3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine
SMILESC/N=C(\C)c1ccccc1.C=C(C)/C=C(/CCc1ccc(C)c(CC)c1)NC(=C)C
InChIInChI=1S/C19H27N.C9H11N/c1-7-18-13-17(9-8-16(18)6)10-11-19(12-14(2)3)20-15(4)5;1-8(10-2)9-6-4-3-5-7-9/h8-9,12-13,20H,2,4,7,10-11H2,1,3,5-6H3;3-7H,1-2H3/b19-12-;10-8+
InChIKeyBEDTVKNRCHHDNV-NFPXRARWSA-N
MW402.63 g/mol
LogP7.20
Rot. Bonds8

About (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine

(3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine (PubChem CID 143995489) has the molecular formula C28H38N2 and a molecular weight of 402.63 g/mol. Its IUPAC name is (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine.

Molecular Properties

Compound Name(3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine
PubChem CID143995489
Molecular FormulaC28H38N2
Molecular Weight402.63 g/mol
Exact Mass402.30
IUPAC Name(3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine
SMILESC/N=C(\C)c1ccccc1.C=C(C)/C=C(/CCc1ccc(C)c(CC)c1)NC(=C)C
InChIInChI=1S/C19H27N.C9H11N/c1-7-18-13-17(9-8-16(18)6)10-11-19(12-14(2)3)20-15(4)5;1-8(10-2)9-6-4-3-5-7-9/h8-9,12-13,20H,2,4,7,10-11H2,1,3,5-6H3;3-7H,1-2H3/b19-12-;10-8+
InChIKeyBEDTVKNRCHHDNV-NFPXRARWSA-N
XLogP7.20
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-ethyl-4-[2-(3-ethyl-4-methylphenyl)ethyl]-1-methylbenzene
CID 123325932
2-ethyl-4-[(2E,5Z)-10-(3-ethyl-4-methylphenyl)-2,5-dimethyl-8-methylidenedeca-2,5-dienyl]-1-methylbenzene
CID 144526244
ethene;ethylbenzene;3-ethyl-N,4-dimethylaniline;N-hex-1-en-2-yl-N',3-dimethylbut-2-enimidamide;prop-1-ene
CID 143316347
1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one
CID 143995314
N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide
CID 129203723
1,2-dimethyl-4-prop-1-en-2-ylbenzene;1-(2-ethylphenyl)-N-methylethanimine
CID 143784368
N,5-dimethyl-1-thiophen-2-ylhex-4-en-3-imine;ethenamine;ethylbenzene;2-ethyl-1,4-dimethylbenzene
CID 143316609
N-ethyl-2-(3-ethyl-4-methylphenyl)ethanamine
CID 139471599
N-[1-(4-ethylphenyl)ethylideneamino]benzamide
CID 5085468
2-ethyl-4-[(E)-2-ethylbut-2-enyl]-1-methylbenzene
CID 144520544
4-(5-ethyl-2-methylphenyl)butan-2-imine
CID 137467922
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine?
The IUPAC name of (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine (CID 143995489) is (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine.
What is the SMILES notation for (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine?
The canonical SMILES for (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine is C/N=C(\C)c1ccccc1.C=C(C)/C=C(/CCc1ccc(C)c(CC)c1)NC(=C)C.
What is the InChIKey of (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine?
The InChIKey is BEDTVKNRCHHDNV-NFPXRARWSA-N. The full InChI is InChI=1S/C19H27N.C9H11N/c1-7-18-13-17(9-8-16(18)6)10-11-19(12-14(2)3)20-15(4)5;1-8(10-2)9-6-4-3-5-7-9/h8-9,12-13,20H,2,4,7,10-11H2,1,3,5-6H3;3-7H,1-2H3/b19-12-;10-8+.
What are the key properties of (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine?
(3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine has a molecular weight of 402.63 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine is sourced from PubChem (CID 143995489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).