butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline

C27H39N — CID 144602395

IUPACbutane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline
SMILESCC/C=C\C(=C(/C)c1cccc(C)c1)c1ccc(C)c(NCC)c1.CCCC
InChIInChI=1S/C23H29N.C4H10/c1-6-8-12-22(19(5)20-11-9-10-17(3)15-20)21-14-13-18(4)23(16-21)24-7-2;1-3-4-2/h8-16,24H,6-7H2,1-5H3;3-4H2,1-2H3/b12-8-,22-19-;
InChIKeyPPBJXJFDDXRWAK-HUNAVVEESA-N
MW377.62 g/mol
LogP8.44
Rot. Bonds7

About butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline

butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline (PubChem CID 144602395) has the molecular formula C27H39N and a molecular weight of 377.62 g/mol. Its IUPAC name is butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline.

Molecular Properties

Compound Namebutane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline
PubChem CID144602395
Molecular FormulaC27H39N
Molecular Weight377.62 g/mol
Exact Mass377.31
IUPAC Namebutane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline
SMILESCC/C=C\C(=C(/C)c1cccc(C)c1)c1ccc(C)c(NCC)c1.CCCC
InChIInChI=1S/C23H29N.C4H10/c1-6-8-12-22(19(5)20-11-9-10-17(3)15-20)21-14-13-18(4)23(16-21)24-7-2;1-3-4-2/h8-16,24H,6-7H2,1-5H3;3-4H2,1-2H3/b12-8-,22-19-;
InChIKeyPPBJXJFDDXRWAK-HUNAVVEESA-N
XLogP8.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline
CID 144602314
butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 144602434
ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene
CID 144602137
(E)-1-(3-methylphenyl)-2-(2-methyl-5-prop-1-en-2-ylphenyl)prop-1-en-1-ol
CID 143103335
N-tert-butyl-4-(3-methylphenyl)pent-3-en-1-amine
CID 79607366
ethane;ethene;(Z)-4-ethylhept-3-ene;1-methyl-3-[(3E,5Z)-2-methylocta-1,3,5-trien-4-yl]benzene
CID 142047656
potassium;3-(ethylamino)-4-methylphenol;hydride
CID 175099519
1-(3-methylphenyl)butan-1-one
CID 4304992
1-methyl-3-(2-methylhexa-2,4-dien-3-yl)benzene
CID 123992267
2-chloro-6-[(2,5-dimethylanilino)methyl]phenol
CID 112553770
2-[(Z)-but-2-en-2-yl]-1-N,3-N-diethylbenzene-1,3-diamine
CID 174672832
6-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4,6-trien-3-yl]quinoline
CID 144943624

Frequently Asked Questions

What is the IUPAC name of butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline?
The IUPAC name of butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline (CID 144602395) is butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline.
What is the SMILES notation for butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline?
The canonical SMILES for butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline is CC/C=C\C(=C(/C)c1cccc(C)c1)c1ccc(C)c(NCC)c1.CCCC.
What is the InChIKey of butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline?
The InChIKey is PPBJXJFDDXRWAK-HUNAVVEESA-N. The full InChI is InChI=1S/C23H29N.C4H10/c1-6-8-12-22(19(5)20-11-9-10-17(3)15-20)21-14-13-18(4)23(16-21)24-7-2;1-3-4-2/h8-16,24H,6-7H2,1-5H3;3-4H2,1-2H3/b12-8-,22-19-;.
What are the key properties of butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline?
butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline has a molecular weight of 377.62 g/mol, XLogP of 8.44, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-ethyl-2-methyl-5-[(2Z,4Z)-2-(3-methylphenyl)hepta-2,4-dien-3-yl]aniline is sourced from PubChem (CID 144602395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).