2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile

C11H9ClN2 — CID 62354503

IUPAC2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2/c1-2-7-14-11(8-13)9-3-5-10(12)6-4-9/h1,3-6,11,14H,7H2
InChIKeyGJZUVXPOAORLDU-UHFFFAOYSA-N
MW204.66 g/mol
LogP2.13
Rot. Bonds3

About 2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile

2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile (PubChem CID 62354503) has the molecular formula C11H9ClN2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile
PubChem CID62354503
Molecular FormulaC11H9ClN2
Molecular Weight204.66 g/mol
Exact Mass204.05
IUPAC Name2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2/c1-2-7-14-11(8-13)9-3-5-10(12)6-4-9/h1,3-6,11,14H,7H2
InChIKeyGJZUVXPOAORLDU-UHFFFAOYSA-N
XLogP2.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354695
2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62355288
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354299
2-(4-chlorophenyl)-2-(methylamino)acetonitrile;hydrochloride
CID 91664037
methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
CID 55063060
(2S)-2-(benzylamino)-2-(4-chlorophenyl)acetonitrile
CID 10716423
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 65096153
3-[cyano-(prop-2-ynylamino)methyl]benzonitrile
CID 62354501
2-[(4-chlorophenyl)methylamino]-2-(4-fluorophenyl)acetonitrile
CID 82019785
2-[(4-chlorophenyl)methylamino]-2-(4-hydroxyphenyl)acetonitrile
CID 84817645
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353698
2-(4-chlorophenyl)-2-(3-phenylpropylamino)acetonitrile
CID 25155800

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile (CID 62354503) is 2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile is C#CCNC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile?
The InChIKey is GJZUVXPOAORLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2/c1-2-7-14-11(8-13)9-3-5-10(12)6-4-9/h1,3-6,11,14H,7H2.
What are the key properties of 2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile?
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile has a molecular weight of 204.66 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile is sourced from PubChem (CID 62354503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).