1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid

C15H20BrNO2 — CID 60992854

IUPAC1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2cccc(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO2/c1-2-11-6-8-15(9-7-11,14(18)19)17-13-5-3-4-12(16)10-13/h3-5,10-11,17H,2,6-9H2,1H3,(H,18,19)
InChIKeyQIYRCEHTPIXHAB-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.28
Rot. Bonds4

About 1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid

1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 60992854) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID60992854
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2cccc(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO2/c1-2-11-6-8-15(9-7-11,14(18)19)17-13-5-3-4-12(16)10-13/h3-5,10-11,17H,2,6-9H2,1H3,(H,18,19)
InChIKeyQIYRCEHTPIXHAB-UHFFFAOYSA-N
XLogP4.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
4-ethyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 60992420
4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54891733
methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 60994222
3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60993559
methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
CID 63524804
1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid
CID 65085660
1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
CID 65088440
ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
CID 64747242
4-ethyl-1-(2-fluoroanilino)cyclohexane-1-carboxylic acid
CID 60993612
1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid
CID 164581875

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid (CID 60992854) is 1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Nc2cccc(Br)c2)(C(=O)O)CC1.
What is the InChIKey of 1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is QIYRCEHTPIXHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-2-11-6-8-15(9-7-11,14(18)19)17-13-5-3-4-12(16)10-13/h3-5,10-11,17H,2,6-9H2,1H3,(H,18,19).
What are the key properties of 1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid?
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 60992854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).