4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C15H20ClNO3 — CID 106499358

IUPAC4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H20ClNO3/c16-13-3-1-2-11(8-13)9-17-10-15(20)6-4-12(5-7-15)14(18)19/h1-3,8,12,17,20H,4-7,9-10H2,(H,18,19)
InChIKeyAKMHKPNDBVDLDP-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.44
Rot. Bonds5

About 4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499358) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499358
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H20ClNO3/c16-13-3-1-2-11(8-13)9-17-10-15(20)6-4-12(5-7-15)14(18)19/h1-3,8,12,17,20H,4-7,9-10H2,(H,18,19)
InChIKeyAKMHKPNDBVDLDP-UHFFFAOYSA-N
XLogP2.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-{[(2-Chlorobenzyl)amino]methyl}cyclohexanecarboxylic acid
CID 3280551
4-[[(2,6-Dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 3280560
4-[[(2-Chlorophenyl)methylazaniumyl]methyl]cyclohexane-1-carboxylate
CID 3280550
4-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63782661
4-[[1-(3-Chloro-4-fluorophenyl)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79530075
4-[[(2-Chloro-4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531986
4-[[(4-Chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532493
4-[[(2-Chloro-6-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532716
4-[[(3-Chloro-4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 81156194
4-[[(2-Chloro-5-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 102616873
4-[[(2-Chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964001
4-[[(3-Chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964094

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499358) is 4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNCc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is AKMHKPNDBVDLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c16-13-3-1-2-11(8-13)9-17-10-15(20)6-4-12(5-7-15)14(18)19/h1-3,8,12,17,20H,4-7,9-10H2,(H,18,19).
What are the key properties of 4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 297.78 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).