3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile

C15H18N2 — CID 143269003

IUPAC3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile
SMILESC/C=C\C(=C/CC)N(C)c1cccc(C#N)c1
InChIInChI=1S/C15H18N2/c1-4-7-14(8-5-2)17(3)15-10-6-9-13(11-15)12-16/h4,6-11H,5H2,1-3H3/b7-4-,14-8+
InChIKeyNPBHWTWIZMMORN-JCXIYKEOSA-N
MW226.32 g/mol
LogP3.86
Rot. Bonds4

About 3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile

3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile (PubChem CID 143269003) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile
PubChem CID143269003
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile
SMILESC/C=C\C(=C/CC)N(C)c1cccc(C#N)c1
InChIInChI=1S/C15H18N2/c1-4-7-14(8-5-2)17(3)15-10-6-9-13(11-15)12-16/h4,6-11H,5H2,1-3H3/b7-4-,14-8+
InChIKeyNPBHWTWIZMMORN-JCXIYKEOSA-N
XLogP3.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile
CID 143639561
3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916386
3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile
CID 143685353
2-amino-N-(3-cyanophenyl)-2-ethyl-N-methylbutanamide
CID 79813224
6-bromo-N-(3-cyanophenyl)-N-methylpyridine-2-carboxamide
CID 103874290
N-(3-cyanophenyl)-N,2-dimethylpentanamide
CID 55151892
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
CID 63645997
N-(3-cyanophenyl)-4-ethoxy-N-methylbutanamide
CID 78974691
N-(3-cyanophenyl)-N,4-dimethylpentanamide
CID 60588260
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952

Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile?
The IUPAC name of 3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile (CID 143269003) is 3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile.
What is the SMILES notation for 3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile?
The canonical SMILES for 3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile is C/C=C\C(=C/CC)N(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile?
The InChIKey is NPBHWTWIZMMORN-JCXIYKEOSA-N. The full InChI is InChI=1S/C15H18N2/c1-4-7-14(8-5-2)17(3)15-10-6-9-13(11-15)12-16/h4,6-11H,5H2,1-3H3/b7-4-,14-8+.
What are the key properties of 3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile?
3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile has a molecular weight of 226.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile is sourced from PubChem (CID 143269003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).