(Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile

C14H17ClN2 — CID 12558785

IUPAC(Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile
SMILESCC(C)(C)N/C(C#N)=C(\Cl)Cc1ccccc1
InChIInChI=1S/C14H17ClN2/c1-14(2,3)17-13(10-16)12(15)9-11-7-5-4-6-8-11/h4-8,17H,9H2,1-3H3/b13-12-
InChIKeySKICYVINBQSUDI-SEYXRHQNSA-N
MW248.76 g/mol
LogP3.59
Rot. Bonds3

About (Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile

(Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile (PubChem CID 12558785) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is (Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile
PubChem CID12558785
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name(Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile
SMILESCC(C)(C)N/C(C#N)=C(\Cl)Cc1ccccc1
InChIInChI=1S/C14H17ClN2/c1-14(2,3)17-13(10-16)12(15)9-11-7-5-4-6-8-11/h4-8,17H,9H2,1-3H3/b13-12-
InChIKeySKICYVINBQSUDI-SEYXRHQNSA-N
XLogP3.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2,3-dichloro-4-phenylbut-2-enyl]benzene
CID 10588550
2,3,4,4,4-pentachlorobut-2-enylbenzene
CID 141014892
N-tert-butyl-2-(2-phenylacetyl)benzamide
CID 15197823
N-[1-cyano-1-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 62707555
2,2-dimethyl-4-oxo-5-phenylpentanenitrile
CID 13440734
[2-(dichloromethylidene)-3-methylbutyl]benzene
CID 173308340
N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide
CID 161463574
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
CID 68787554
N-benzyl-N'-tert-butyl-2,2-dimethylpropanediamide
CID 108961541
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-phenylacetamide
CID 113354468
N-(1-cyanopropan-2-yl)-2-phenylacetamide
CID 55211217
bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate
CID 173141166

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile?
The IUPAC name of (Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile (CID 12558785) is (Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile?
The canonical SMILES for (Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile is CC(C)(C)N/C(C#N)=C(\Cl)Cc1ccccc1.
What is the InChIKey of (Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile?
The InChIKey is SKICYVINBQSUDI-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-14(2,3)17-13(10-16)12(15)9-11-7-5-4-6-8-11/h4-8,17H,9H2,1-3H3/b13-12-.
What are the key properties of (Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile?
(Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile has a molecular weight of 248.76 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile is sourced from PubChem (CID 12558785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).