1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid

C16H22BrNO2 — CID 63448970

IUPAC1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(Nc2ccc(Br)cc2)(C(=O)O)CC1
InChIInChI=1S/C16H22BrNO2/c1-11(2)12-7-9-16(10-8-12,15(19)20)18-14-5-3-13(17)4-6-14/h3-6,11-12,18H,7-10H2,1-2H3,(H,19,20)
InChIKeyYEZGAOUJPGMTEC-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.53
Rot. Bonds4

About 1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid

1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 63448970) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID63448970
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(Nc2ccc(Br)cc2)(C(=O)O)CC1
InChIInChI=1S/C16H22BrNO2/c1-11(2)12-7-9-16(10-8-12,15(19)20)18-14-5-3-13(17)4-6-14/h3-6,11-12,18H,7-10H2,1-2H3,(H,19,20)
InChIKeyYEZGAOUJPGMTEC-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449387
1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752863
1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563503
methyl 1-(4-chloroanilino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 63525579
1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088679
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449394
1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758848
1-(4-carbamoylanilino)-4-methylcyclohexane-1-carboxylic acid
CID 61289571
4-ethyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 60992420
3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid
CID 79946793
1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid
CID 71564860
4-methyl-1-[4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 61341954

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 63448970) is 1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(Nc2ccc(Br)cc2)(C(=O)O)CC1.
What is the InChIKey of 1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is YEZGAOUJPGMTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11(2)12-7-9-16(10-8-12,15(19)20)18-14-5-3-13(17)4-6-14/h3-6,11-12,18H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 340.26 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63448970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).