4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C15H19Cl2NO2 — CID 79532727

IUPAC4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H19Cl2NO2/c16-13-6-3-11(7-14(13)17)9-18-8-10-1-4-12(5-2-10)15(19)20/h3,6-7,10,12,18H,1-2,4-5,8-9H2,(H,19,20)
InChIKeyQNXWOWLWATUXJA-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.97
Rot. Bonds5

About 4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532727) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79532727
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H19Cl2NO2/c16-13-6-3-11(7-14(13)17)9-18-8-10-1-4-12(5-2-10)15(19)20/h3,6-7,10,12,18H,1-2,4-5,8-9H2,(H,19,20)
InChIKeyQNXWOWLWATUXJA-UHFFFAOYSA-N
XLogP3.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[[(3-cyclopropylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79971547
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389
4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532484
4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964098
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532810
4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529930
cyclopropanecarboxylic acid;3,4-dichloroaniline
CID 70417782
N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906440
4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531721
N-[(3-chloro-4-methylphenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 106816651
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 79532727) is 4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QNXWOWLWATUXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c16-13-6-3-11(7-14(13)17)9-18-8-10-1-4-12(5-2-10)15(19)20/h3,6-7,10,12,18H,1-2,4-5,8-9H2,(H,19,20).
What are the key properties of 4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 316.23 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).