1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid

C15H20BrNO2 — CID 79847327

IUPAC1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCCCC1(Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H20BrNO2/c1-14(2)8-3-4-9-15(14,13(18)19)17-12-7-5-6-11(16)10-12/h5-7,10,17H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyVZPNXVPNKAEDFA-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.28
Rot. Bonds3

About 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid

1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 79847327) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID79847327
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCCCC1(Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H20BrNO2/c1-14(2)8-3-4-9-15(14,13(18)19)17-12-7-5-6-11(16)10-12/h5-7,10,17H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyVZPNXVPNKAEDFA-UHFFFAOYSA-N
XLogP4.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate
CID 79833885
1-(3-chloroanilino)-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79856476
1-[2-(3-bromoanilino)-2-oxoethyl]-4-methylpiperidine-4-carboxylic acid
CID 63124915
2-[1-[(3-bromophenyl)carbamoyl]cyclopropyl]acetic acid
CID 83559333
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
1-(3-bromoanilino)cyclobutane-1-carboxamide
CID 61006550
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60993559
1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 60992999
1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136091
2-[(3-bromophenyl)carbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82762508

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid (CID 79847327) is 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid is CC1(C)CCCCC1(Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is VZPNXVPNKAEDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-14(2)8-3-4-9-15(14,13(18)19)17-12-7-5-6-11(16)10-12/h5-7,10,17H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid?
1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79847327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).