3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid

C18H19NO3 — CID 122031051

IUPAC3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid
SMILESCOc1ccc(C2(NCc3cccc(C(=O)O)c3)CC2)cc1
InChIInChI=1S/C18H19NO3/c1-22-16-7-5-15(6-8-16)18(9-10-18)19-12-13-3-2-4-14(11-13)17(20)21/h2-8,11,19H,9-10,12H2,1H3,(H,20,21)
InChIKeyOOWZTHKUAGYPJX-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.17
Rot. Bonds6

About 3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid

3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid (PubChem CID 122031051) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid
PubChem CID122031051
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid
SMILESCOc1ccc(C2(NCc3cccc(C(=O)O)c3)CC2)cc1
InChIInChI=1S/C18H19NO3/c1-22-16-7-5-15(6-8-16)18(9-10-18)19-12-13-3-2-4-14(11-13)17(20)21/h2-8,11,19H,9-10,12H2,1H3,(H,20,21)
InChIKeyOOWZTHKUAGYPJX-UHFFFAOYSA-N
XLogP3.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
1-[1-(4-methoxyphenyl)cyclopropyl]-3-[(3-methylphenyl)methyl]urea
CID 113215580
lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
CID 173126199
3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
CID 103264154
3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid
CID 166380700
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
1-benzyl-3-[1-(4-methoxyphenyl)cyclopropyl]-1-phenylurea
CID 113215712
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-(4-methoxyphenyl)cyclopropan-1-amine
CID 46966662
3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid
CID 122035121
3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
CID 108767636
3-[(1-adamantylamino)methyl]benzoic acid
CID 103231285

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid (CID 122031051) is 3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid is COc1ccc(C2(NCc3cccc(C(=O)O)c3)CC2)cc1.
What is the InChIKey of 3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid?
The InChIKey is OOWZTHKUAGYPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-22-16-7-5-15(6-8-16)18(9-10-18)19-12-13-3-2-4-14(11-13)17(20)21/h2-8,11,19H,9-10,12H2,1H3,(H,20,21).
What are the key properties of 3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid?
3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122031051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).