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

C18H18ClNO2 — CID 122030975

IUPAC3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C18H18ClNO2/c19-16-6-4-15(5-7-16)18(8-9-18)12-20-11-13-2-1-3-14(10-13)17(21)22/h1-7,10,20H,8-9,11-12H2,(H,21,22)
InChIKeyAXSCKFWTBSJXBX-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.86
Rot. Bonds6

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

3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid (PubChem CID 122030975) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
PubChem CID122030975
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C18H18ClNO2/c19-16-6-4-15(5-7-16)18(8-9-18)12-20-11-13-2-1-3-14(10-13)17(21)22/h1-7,10,20H,8-9,11-12H2,(H,21,22)
InChIKeyAXSCKFWTBSJXBX-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

3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882
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-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031530
3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid
CID 122031056
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122031532
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 115448296

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid (CID 122030975) is 3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCC2(c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The InChIKey is AXSCKFWTBSJXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c19-16-6-4-15(5-7-16)18(8-9-18)12-20-11-13-2-1-3-14(10-13)17(21)22/h1-7,10,20H,8-9,11-12H2,(H,21,22).
What are the key properties of 3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
3-[[[1-(4-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 3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).