3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid

C20H22ClNO2 — CID 122030663

IUPAC3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3ccc(Cl)cc3)CCCC2)c1
InChIInChI=1S/C20H22ClNO2/c21-18-8-6-17(7-9-18)20(10-1-2-11-20)14-22-13-15-4-3-5-16(12-15)19(23)24/h3-9,12,22H,1-2,10-11,13-14H2,(H,23,24)
InChIKeyFGJINHFUDQAXMG-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.64
Rot. Bonds6

About 3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid

3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid (PubChem CID 122030663) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
PubChem CID122030663
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3ccc(Cl)cc3)CCCC2)c1
InChIInChI=1S/C20H22ClNO2/c21-18-8-6-17(7-9-18)20(10-1-2-11-20)14-22-13-15-4-3-5-16(12-15)19(23)24/h3-9,12,22H,1-2,10-11,13-14H2,(H,23,24)
InChIKeyFGJINHFUDQAXMG-UHFFFAOYSA-N
XLogP4.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122030975
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882
3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031530
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122034798
4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122031537
3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid
CID 122031056
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031824
3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 115448296
4-[[[1-(2,4-dichlorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122032223
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122031882

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid (CID 122030663) is 3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCC2(c3ccc(Cl)cc3)CCCC2)c1.
What is the InChIKey of 3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid?
The InChIKey is FGJINHFUDQAXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c21-18-8-6-17(7-9-18)20(10-1-2-11-20)14-22-13-15-4-3-5-16(12-15)19(23)24/h3-9,12,22H,1-2,10-11,13-14H2,(H,23,24).
What are the key properties of 3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid?
3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid has a molecular weight of 343.85 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).