3-(3-methylbuta-1,3-dienyl)-N-phenylaniline

C17H17N — CID 91209631

IUPAC3-(3-methylbuta-1,3-dienyl)-N-phenylaniline
SMILESC=C(C)C=Cc1cccc(Nc2ccccc2)c1
InChIInChI=1S/C17H17N/c1-14(2)11-12-15-7-6-10-17(13-15)18-16-8-4-3-5-9-16/h3-13,18H,1H2,2H3
InChIKeyPNZCRKDHOPATRZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP5.02
Rot. Bonds4

About 3-(3-methylbuta-1,3-dienyl)-N-phenylaniline

3-(3-methylbuta-1,3-dienyl)-N-phenylaniline (PubChem CID 91209631) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(3-methylbuta-1,3-dienyl)-N-phenylaniline.

Molecular Properties

Compound Name3-(3-methylbuta-1,3-dienyl)-N-phenylaniline
PubChem CID91209631
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name3-(3-methylbuta-1,3-dienyl)-N-phenylaniline
SMILESC=C(C)C=Cc1cccc(Nc2ccccc2)c1
InChIInChI=1S/C17H17N/c1-14(2)11-12-15-7-6-10-17(13-15)18-16-8-4-3-5-9-16/h3-13,18H,1H2,2H3
InChIKeyPNZCRKDHOPATRZ-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.33
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline
CID 22717024
[(1E,4Z)-6-methyl-3-methylidenehepta-1,4,6-trienyl]benzene
CID 142883812
N-(3-anilinophenyl)-2-methylprop-2-enamide
CID 67511613
4-(3-anilinophenyl)but-3-enenitrile
CID 170800636
1-[(1Z)-3-methylbuta-1,3-dienyl]-3-(2-phenylethoxy)benzene
CID 143268091
(E)-N-(4-anilinophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 6028032
1,1-difluoroethene;N-phenylaniline
CID 175173437
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
N-(4-phenylbuta-1,3-dien-2-yl)hydroxylamine
CID 5080488
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
1,1'-biphenyl;3-methyl-N-phenylaniline
CID 19838437
[(1Z)-3-methoxybuta-1,3-dienyl]benzene
CID 24972289

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbuta-1,3-dienyl)-N-phenylaniline?
The IUPAC name of 3-(3-methylbuta-1,3-dienyl)-N-phenylaniline (CID 91209631) is 3-(3-methylbuta-1,3-dienyl)-N-phenylaniline.
What is the SMILES notation for 3-(3-methylbuta-1,3-dienyl)-N-phenylaniline?
The canonical SMILES for 3-(3-methylbuta-1,3-dienyl)-N-phenylaniline is C=C(C)C=Cc1cccc(Nc2ccccc2)c1.
What is the InChIKey of 3-(3-methylbuta-1,3-dienyl)-N-phenylaniline?
The InChIKey is PNZCRKDHOPATRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-14(2)11-12-15-7-6-10-17(13-15)18-16-8-4-3-5-9-16/h3-13,18H,1H2,2H3.
What are the key properties of 3-(3-methylbuta-1,3-dienyl)-N-phenylaniline?
3-(3-methylbuta-1,3-dienyl)-N-phenylaniline has a molecular weight of 235.33 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbuta-1,3-dienyl)-N-phenylaniline is sourced from PubChem (CID 91209631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).