3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid

C15H20BrNO2 — CID 114985913

IUPAC3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC1CCCC(C(=O)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO2/c1-10(11-5-7-13(16)8-6-11)17-14-4-2-3-12(9-14)15(18)19/h5-8,10,12,14,17H,2-4,9H2,1H3,(H,18,19)/t10-,12?,14?/m0/s1
InChIKeyOWKGCDGOQWWNMU-JKDOVBDQSA-N
MW326.23 g/mol
LogP3.74
Rot. Bonds4

About 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid

3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 114985913) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
PubChem CID114985913
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC1CCCC(C(=O)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO2/c1-10(11-5-7-13(16)8-6-11)17-14-4-2-3-12(9-14)15(18)19/h5-8,10,12,14,17H,2-4,9H2,1H3,(H,18,19)/t10-,12?,14?/m0/s1
InChIKeyOWKGCDGOQWWNMU-JKDOVBDQSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066345
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 104881581
3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 114083263
3-[1-(4-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066346
3-(1-pyridin-4-ylethylamino)cyclohexane-1-carboxylic acid
CID 65066385
N-[1-(4-bromophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43215999
3-[1-(4-bromophenyl)ethylamino]cyclohexan-1-ol
CID 43751203
3-[1-(5-bromo-2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 82974002
N-[1-(4-bromophenyl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 64624415
3-[1-(5-bromofuran-2-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 113437711
N-[(1S)-1-(4-bromophenyl)ethyl]-3-methoxycyclohexan-1-amine
CID 81359504
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid (CID 114985913) is 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid is C[C@H](NC1CCCC(C(=O)O)C1)c1ccc(Br)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OWKGCDGOQWWNMU-JKDOVBDQSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10(11-5-7-13(16)8-6-11)17-14-4-2-3-12(9-14)15(18)19/h5-8,10,12,14,17H,2-4,9H2,1H3,(H,18,19)/t10-,12?,14?/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid?
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114985913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).