4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid

C15H20BrNO3 — CID 60809216

IUPAC4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCOc2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrNO3/c16-12-2-1-3-14(10-12)20-9-8-17-13-6-4-11(5-7-13)15(18)19/h1-3,10-11,13,17H,4-9H2,(H,18,19)
InChIKeyRGIBKCUJYNINTG-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.06
Rot. Bonds6

About 4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid

4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 60809216) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID60809216
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCOc2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrNO3/c16-12-2-1-3-14(10-12)20-9-8-17-13-6-4-11(5-7-13)15(18)19/h1-3,10-11,13,17H,4-9H2,(H,18,19)
InChIKeyRGIBKCUJYNINTG-UHFFFAOYSA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[[2-(3-bromophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 106321314
4-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 60810220
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
N-[2-(3-phenoxyphenoxy)ethyl]cyclopropanamine
CID 62597379
3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
N-[2-(3-bromophenoxy)ethyl]-3-ethylcyclohexan-1-amine
CID 64742220
4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509883
N-[2-(3-fluorophenoxy)ethyl]cyclopropanamine
CID 29015732
N-[4-[2-(3-bromophenoxy)ethoxy]phenyl]cyclopropanecarboxamide
CID 60522384
4-[[1-(3-bromophenyl)cyclobutyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030570
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)cyclopentan-1-amine
CID 114179259

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid (CID 60809216) is 4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCCOc2cccc(Br)c2)CC1.
What is the InChIKey of 4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is RGIBKCUJYNINTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-12-2-1-3-14(10-12)20-9-8-17-13-6-4-11(5-7-13)15(18)19/h1-3,10-11,13,17H,4-9H2,(H,18,19).
What are the key properties of 4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid?
4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 342.23 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).