1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid

C17H24BrNO2 — CID 60994940

IUPAC1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCCCC1(Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C17H24BrNO2/c1-16(2,3)14-10-6-7-11-17(14,15(20)21)19-13-9-5-4-8-12(13)18/h4-5,8-9,14,19H,6-7,10-11H2,1-3H3,(H,20,21)
InChIKeyQTELWPHZZWHYPF-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.92
Rot. Bonds3

About 1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid

1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid (PubChem CID 60994940) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid
PubChem CID60994940
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCCCC1(Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C17H24BrNO2/c1-16(2,3)14-10-6-7-11-17(14,15(20)21)19-13-9-5-4-8-12(13)18/h4-5,8-9,14,19H,6-7,10-11H2,1-3H3,(H,20,21)
InChIKeyQTELWPHZZWHYPF-UHFFFAOYSA-N
XLogP4.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-1-(2-chloroanilino)cyclohexane-1-carboxylic acid
CID 60991105
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832
1-(2-bromoanilino)cyclobutane-1-carboxylic acid
CID 62389463
1-(2-bromoanilino)-3-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 107429284
4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid
CID 65075905
1-(2-bromoanilino)cycloheptane-1-carboxamide
CID 54891882
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
[1-(2-bromoanilino)-4-propylcycloheptyl]methanol
CID 65090775
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
2-(2-bromoanilino)-1,3-dihydroindene-2-carboxylic acid
CID 60993681
[1-(2-bromoanilino)-3,5-dimethylcyclohexyl]methanol
CID 64735169
1-[(2-bromophenyl)methyl]-2-tert-butylcyclohexan-1-amine
CID 60799064

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid (CID 60994940) is 1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid is CC(C)(C)C1CCCCC1(Nc1ccccc1Br)C(=O)O.
What is the InChIKey of 1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid?
The InChIKey is QTELWPHZZWHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-16(2,3)14-10-6-7-11-17(14,15(20)21)19-13-9-5-4-8-12(13)18/h4-5,8-9,14,19H,6-7,10-11H2,1-3H3,(H,20,21).
What are the key properties of 1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid?
1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid has a molecular weight of 354.29 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoanilino)-2-tert-butylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 60994940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).