2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile

C13H13ClN2O2 — CID 63632909

IUPAC2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-4-7-16-10(8-15)9-5-6-11(17-2)13(18-3)12(9)14/h1,5-6,10,16H,7H2,2-3H3
InChIKeyXGYBAJXGSQXKOY-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.14
Rot. Bonds5

About 2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile

2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile (PubChem CID 63632909) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
PubChem CID63632909
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-4-7-16-10(8-15)9-5-6-11(17-2)13(18-3)12(9)14/h1,5-6,10,16H,7H2,2-3H3
InChIKeyXGYBAJXGSQXKOY-UHFFFAOYSA-N
XLogP2.14
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
CID 63632067
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 65096153
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354503
2-(2,3-dimethoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887599
2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile
CID 112540006
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile
CID 102232248
N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine
CID 115859372
1-(2-chloro-3,4-dimethoxyphenyl)-N-(2-methoxypropyl)ethane-1,2-diamine
CID 102697240
2-(2-chloro-3,4-dimethoxyphenyl)-2-piperidin-1-ylethanamine
CID 63631314
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 171247035

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile?
The IUPAC name of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile (CID 63632909) is 2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile.
What is the SMILES notation for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile?
The canonical SMILES for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile is C#CCNC(C#N)c1ccc(OC)c(OC)c1Cl.
What is the InChIKey of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile?
The InChIKey is XGYBAJXGSQXKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-4-7-16-10(8-15)9-5-6-11(17-2)13(18-3)12(9)14/h1,5-6,10,16H,7H2,2-3H3.
What are the key properties of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile?
2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile has a molecular weight of 264.71 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile is sourced from PubChem (CID 63632909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).