2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile

C18H25BrN2 — CID 104575489

IUPAC2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile
SMILESCC(C)(C)C1CCC(C(C#N)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H25BrN2/c1-18(2,3)14-6-4-13(5-7-14)17(12-20)21-16-10-8-15(19)9-11-16/h8-11,13-14,17,21H,4-7H2,1-3H3
InChIKeyQUAWCADUSHBKLC-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.61
Rot. Bonds3

About 2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile

2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile (PubChem CID 104575489) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile
PubChem CID104575489
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile
SMILESCC(C)(C)C1CCC(C(C#N)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H25BrN2/c1-18(2,3)14-6-4-13(5-7-14)17(12-20)21-16-10-8-15(19)9-11-16/h8-11,13-14,17,21H,4-7H2,1-3H3
InChIKeyQUAWCADUSHBKLC-UHFFFAOYSA-N
XLogP5.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile?
The IUPAC name of 2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile (CID 104575489) is 2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile.
What is the SMILES notation for 2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile?
The canonical SMILES for 2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile is CC(C)(C)C1CCC(C(C#N)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile?
The InChIKey is QUAWCADUSHBKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2/c1-18(2,3)14-6-4-13(5-7-14)17(12-20)21-16-10-8-15(19)9-11-16/h8-11,13-14,17,21H,4-7H2,1-3H3.
What are the key properties of 2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile?
2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile has a molecular weight of 349.32 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile is sourced from PubChem (CID 104575489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).