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

C18H18ClNO2 — CID 122031537

IUPAC4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H18ClNO2/c19-16-3-1-2-15(10-16)18(8-9-18)12-20-11-13-4-6-14(7-5-13)17(21)22/h1-7,10,20H,8-9,11-12H2,(H,21,22)
InChIKeyWEVDPNUIMPNXPH-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.86
Rot. Bonds6

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

4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid (PubChem CID 122031537) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
PubChem CID122031537
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H18ClNO2/c19-16-3-1-2-15(10-16)18(8-9-18)12-20-11-13-4-6-14(7-5-13)17(21)22/h1-7,10,20H,8-9,11-12H2,(H,21,22)
InChIKeyWEVDPNUIMPNXPH-UHFFFAOYSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122031532
3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122030975
4-[[[1-(2,4-dichlorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122032223
3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122014637
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618958
N-[[1-(3-chlorophenyl)cyclopropyl]methyl]propanamide
CID 110441339
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
3-chloro-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 18153649
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
N-[[1-(3-chlorophenyl)cyclopropyl]methyl]furan-2-carboxamide
CID 110443400
4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872908

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid (CID 122031537) is 4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCC2(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The InChIKey is WEVDPNUIMPNXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c19-16-3-1-2-15(10-16)18(8-9-18)12-20-11-13-4-6-14(7-5-13)17(21)22/h1-7,10,20H,8-9,11-12H2,(H,21,22).
What are the key properties of 4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid has a molecular weight of 315.80 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).