2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile

C17H17BrN2O — CID 61210570

IUPAC2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile
SMILESCC(C)Oc1cccc(C(C#N)Nc2ccccc2Br)c1
InChIInChI=1S/C17H17BrN2O/c1-12(2)21-14-7-5-6-13(10-14)17(11-19)20-16-9-4-3-8-15(16)18/h3-10,12,17,20H,1-2H3
InChIKeyURDHVJHMRPOPTC-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.91
Rot. Bonds5

About 2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile

2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile (PubChem CID 61210570) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile
PubChem CID61210570
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile
SMILESCC(C)Oc1cccc(C(C#N)Nc2ccccc2Br)c1
InChIInChI=1S/C17H17BrN2O/c1-12(2)21-14-7-5-6-13(10-14)17(11-19)20-16-9-4-3-8-15(16)18/h3-10,12,17,20H,1-2H3
InChIKeyURDHVJHMRPOPTC-UHFFFAOYSA-N
XLogP4.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile
CID 62496139
2-anilino-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61212447
3-[(2-bromoanilino)-cyanomethyl]benzonitrile
CID 54886944
2-(2-bromoanilino)-2-(3-fluorophenyl)acetonitrile
CID 54887451
2-(1-phenylethylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 84817250
2-(butan-2-ylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61210762
2-(2-bromoanilino)-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 81436975
2-(2-phenylethylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 82020084
2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile
CID 61006456
2-(2-fluoroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 61006470
2-(cycloheptylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61210573
(R)-(2-bromophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 97056028

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile?
The IUPAC name of 2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile (CID 61210570) is 2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile is CC(C)Oc1cccc(C(C#N)Nc2ccccc2Br)c1.
What is the InChIKey of 2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile?
The InChIKey is URDHVJHMRPOPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-12(2)21-14-7-5-6-13(10-14)17(11-19)20-16-9-4-3-8-15(16)18/h3-10,12,17,20H,1-2H3.
What are the key properties of 2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile?
2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile is sourced from PubChem (CID 61210570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).