N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline

C16H14ClN — CID 174492569

IUPACN-(1-chloro-4-phenylbuta-1,3-dienyl)aniline
SMILESClC(=CC=Cc1ccccc1)Nc1ccccc1
InChIInChI=1S/C16H14ClN/c17-16(18-15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-13,18H
InChIKeyQSGUGKCQCZATBW-UHFFFAOYSA-N
MW255.75 g/mol
LogP4.89
Rot. Bonds4

About N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline

N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline (PubChem CID 174492569) has the molecular formula C16H14ClN and a molecular weight of 255.75 g/mol. Its IUPAC name is N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline.

Molecular Properties

Compound NameN-(1-chloro-4-phenylbuta-1,3-dienyl)aniline
PubChem CID174492569
Molecular FormulaC16H14ClN
Molecular Weight255.75 g/mol
Exact Mass255.08
IUPAC NameN-(1-chloro-4-phenylbuta-1,3-dienyl)aniline
SMILESClC(=CC=Cc1ccccc1)Nc1ccccc1
InChIInChI=1S/C16H14ClN/c17-16(18-15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-13,18H
InChIKeyQSGUGKCQCZATBW-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-phenylbuta-1,3-dien-1-ol
CID 88848274
4-methylpenta-1,3-dienylbenzene
CID 3614395
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
[4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene
CID 819522
[(1E)-4-bromo-4-fluorobuta-1,3-dienyl]benzene
CID 134853789
(5-chloro-4-methylpenta-1,3-dienyl)benzene
CID 79323612
CID 23124540
CID 23124540
CID 11087023
CID 11087023
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
1-(4,4-diphenylbuta-1,3-dienyl)-4-(4-phenylbuta-1,3-dienyl)benzene
CID 173138979

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline?
The IUPAC name of N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline (CID 174492569) is N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline.
What is the SMILES notation for N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline?
The canonical SMILES for N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline is ClC(=CC=Cc1ccccc1)Nc1ccccc1.
What is the InChIKey of N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline?
The InChIKey is QSGUGKCQCZATBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN/c17-16(18-15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-13,18H.
What are the key properties of N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline?
N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline has a molecular weight of 255.75 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline is sourced from PubChem (CID 174492569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).