2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile

C16H15BrN2O2 — CID 60990260

IUPAC2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)Nc2cccc(Br)c2)cc1OC
InChIInChI=1S/C16H15BrN2O2/c1-20-15-7-6-11(8-16(15)21-2)14(10-18)19-13-5-3-4-12(17)9-13/h3-9,14,19H,1-2H3
InChIKeyRCRXJZBAOFTWBZ-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.14
Rot. Bonds5

About 2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile

2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile (PubChem CID 60990260) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile
PubChem CID60990260
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)Nc2cccc(Br)c2)cc1OC
InChIInChI=1S/C16H15BrN2O2/c1-20-15-7-6-11(8-16(15)21-2)14(10-18)19-13-5-3-4-12(17)9-13/h3-9,14,19H,1-2H3
InChIKeyRCRXJZBAOFTWBZ-UHFFFAOYSA-N
XLogP4.14
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile
CID 65340970
2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
CID 61037824
2-(3-bromoanilino)-2-phenylacetonitrile
CID 54887440
2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile
CID 115524433
2-(3-bromoanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686152
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
2-anilino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 102470175
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
2-(3-bromoanilino)-2-pyridin-3-ylacetonitrile
CID 54887346
2-(3-bromoanilino)-2-(2,3-difluorophenyl)acetonitrile
CID 55234730
2-(3-bromoanilino)-2-(3-bromo-4-methoxyphenyl)ethanol
CID 61048471

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile (CID 60990260) is 2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile is COc1ccc(C(C#N)Nc2cccc(Br)c2)cc1OC.
What is the InChIKey of 2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile?
The InChIKey is RCRXJZBAOFTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-20-15-7-6-11(8-16(15)21-2)14(10-18)19-13-5-3-4-12(17)9-13/h3-9,14,19H,1-2H3.
What are the key properties of 2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile?
2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile has a molecular weight of 347.21 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 60990260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).