N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline

C24H31N — CID 143909827

IUPACN-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline
SMILESC/C=C(\C=C/CC)N(c1ccc(C)cc1)c1ccc(C(C)CC)cc1
InChIInChI=1S/C24H31N/c1-6-9-10-22(8-3)25(23-15-11-19(4)12-16-23)24-17-13-21(14-18-24)20(5)7-2/h8-18,20H,6-7H2,1-5H3/b10-9-,22-8+
InChIKeyMBCLKQLKXGWFME-JCEYGHMBSA-N
MW333.52 g/mol
LogP7.52
Rot. Bonds7

About N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline

N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline (PubChem CID 143909827) has the molecular formula C24H31N and a molecular weight of 333.52 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline
PubChem CID143909827
Molecular FormulaC24H31N
Molecular Weight333.52 g/mol
Exact Mass333.25
IUPAC NameN-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline
SMILESC/C=C(\C=C/CC)N(c1ccc(C)cc1)c1ccc(C(C)CC)cc1
InChIInChI=1S/C24H31N/c1-6-9-10-22(8-3)25(23-15-11-19(4)12-16-23)24-17-13-21(14-18-24)20(5)7-2/h8-18,20H,6-7H2,1-5H3/b10-9-,22-8+
InChIKeyMBCLKQLKXGWFME-JCEYGHMBSA-N
XLogP7.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z,3E)-3-ethylidenehept-4-en-2-yl]-4-methylbenzene
CID 142049182
4-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylphenyl)aniline
CID 88960776
N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methylaniline
CID 144619681
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
1-butan-2-yl-4-methylbenzene;formaldehyde;heptane
CID 142152659
4-[(E)-2-[4-[(E)-2-[4-(4-butan-2-yl-N-(4-butan-2-ylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(4-butan-2-ylphenyl)aniline
CID 59722331
N-(4-butan-2-ylphenyl)-4-propan-2-yl-N-(4-propan-2-ylphenyl)aniline;ethane
CID 143909835
N-(4-butan-2-ylphenyl)-N-[4-[4-(2,4-dimethylphenyl)-3-methylphenyl]phenyl]-4-methylaniline
CID 58720503
N-(4-butan-2-ylphenyl)-3-methyl-N-phenylaniline;methane
CID 159095466
2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid
CID 88869441
(Z,5E)-5-ethylidene-6-(4-methylphenyl)oct-3-en-2-amine
CID 143608288
ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine
CID 143296033

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline?
The IUPAC name of N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline (CID 143909827) is N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline?
The canonical SMILES for N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline is C/C=C(\C=C/CC)N(c1ccc(C)cc1)c1ccc(C(C)CC)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline?
The InChIKey is MBCLKQLKXGWFME-JCEYGHMBSA-N. The full InChI is InChI=1S/C24H31N/c1-6-9-10-22(8-3)25(23-15-11-19(4)12-16-23)24-17-13-21(14-18-24)20(5)7-2/h8-18,20H,6-7H2,1-5H3/b10-9-,22-8+.
What are the key properties of N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline?
N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline has a molecular weight of 333.52 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methylaniline is sourced from PubChem (CID 143909827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).