3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid

C16H22ClNO2 — CID 63512605

IUPAC3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
SMILESCCC1CCC(N(C)c2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C16H22ClNO2/c1-3-11-4-7-13(8-5-11)18(2)15-9-6-12(16(19)20)10-14(15)17/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,19,20)
InChIKeyTYDPQTMZDFRUOR-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.44
Rot. Bonds4

About 3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid

3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid (PubChem CID 63512605) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
PubChem CID63512605
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
SMILESCCC1CCC(N(C)c2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C16H22ClNO2/c1-3-11-4-7-13(8-5-11)18(2)15-9-6-12(16(19)20)10-14(15)17/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,19,20)
InChIKeyTYDPQTMZDFRUOR-UHFFFAOYSA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 14356
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CID 654809
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CID 57400889
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CID 33550
CID 33550
CID 213514
CID 213514
CID 11002571
CID 11002571
CID 44570941
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CID 2763553
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CID 155154139
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CID 16285
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CID 28525890
CID 28525890

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid (CID 63512605) is 3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid is CCC1CCC(N(C)c2ccc(C(=O)O)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid?
The InChIKey is TYDPQTMZDFRUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-3-11-4-7-13(8-5-11)18(2)15-9-6-12(16(19)20)10-14(15)17/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid?
3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid has a molecular weight of 295.81 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid is sourced from PubChem (CID 63512605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).