1-chloro-4-(2-isocyano-3-phenylpropyl)benzene

C16H14ClN — CID 22215070

IUPAC1-chloro-4-(2-isocyano-3-phenylpropyl)benzene
SMILES[C-]#[N+]C(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN/c1-18-16(11-13-5-3-2-4-6-13)12-14-7-9-15(17)10-8-14/h2-10,16H,11-12H2
InChIKeyWKBKSKHGVIKYKS-UHFFFAOYSA-N
MW255.75 g/mol
LogP4.41
Rot. Bonds4

About 1-chloro-4-(2-isocyano-3-phenylpropyl)benzene

1-chloro-4-(2-isocyano-3-phenylpropyl)benzene (PubChem CID 22215070) has the molecular formula C16H14ClN and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-chloro-4-(2-isocyano-3-phenylpropyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-isocyano-3-phenylpropyl)benzene
PubChem CID22215070
Molecular FormulaC16H14ClN
Molecular Weight255.75 g/mol
Exact Mass255.08
IUPAC Name1-chloro-4-(2-isocyano-3-phenylpropyl)benzene
SMILES[C-]#[N+]C(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN/c1-18-16(11-13-5-3-2-4-6-13)12-14-7-9-15(17)10-8-14/h2-10,16H,11-12H2
InChIKeyWKBKSKHGVIKYKS-UHFFFAOYSA-N
XLogP4.41
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 3052629
1-(4-chlorophenyl)-2-phenylethanol
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CID 79434100
1-chloro-4-[3-(4-methylphenyl)-2-phenylpropyl]benzene
CID 91287342
4-chloro-N-(1,3-diphenylpropan-2-yl)aniline
CID 175391437
2-amino-1-(4-chlorophenyl)-3-phenylpropan-1-ol
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(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione
CID 90985190
2-(4-chlorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 79441799
1-chloro-4-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]sulfanylbenzene
CID 135063510
azane;1-chloro-4-(2-phenylpropyl)benzene
CID 67712446
(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-amine;hydrochloride
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2-benzyl-3-(4-chlorophenyl)-N-ethylpropan-1-amine
CID 63496180

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-isocyano-3-phenylpropyl)benzene?
The IUPAC name of 1-chloro-4-(2-isocyano-3-phenylpropyl)benzene (CID 22215070) is 1-chloro-4-(2-isocyano-3-phenylpropyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-isocyano-3-phenylpropyl)benzene?
The canonical SMILES for 1-chloro-4-(2-isocyano-3-phenylpropyl)benzene is [C-]#[N+]C(Cc1ccccc1)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-isocyano-3-phenylpropyl)benzene?
The InChIKey is WKBKSKHGVIKYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN/c1-18-16(11-13-5-3-2-4-6-13)12-14-7-9-15(17)10-8-14/h2-10,16H,11-12H2.
What are the key properties of 1-chloro-4-(2-isocyano-3-phenylpropyl)benzene?
1-chloro-4-(2-isocyano-3-phenylpropyl)benzene has a molecular weight of 255.75 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-isocyano-3-phenylpropyl)benzene is sourced from PubChem (CID 22215070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).