4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid

C15H19NO3 — CID 119181808

IUPAC4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
SMILESCN(CC1CC1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-16(10-12-2-3-12)14(17)9-6-11-4-7-13(8-5-11)15(18)19/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,18,19)
InChIKeySCPIJLCNWDSVHP-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.19
Rot. Bonds6

About 4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid

4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid (PubChem CID 119181808) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
PubChem CID119181808
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
SMILESCN(CC1CC1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-16(10-12-2-3-12)14(17)9-6-11-4-7-13(8-5-11)15(18)19/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,18,19)
InChIKeySCPIJLCNWDSVHP-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119183051
4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686756
4-[3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686884
4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686880
4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61209581
4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184024
4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 119182940
N-[(3-bromocyclobutyl)methyl]-N-methyl-3-phenylpropanamide
CID 80672512
4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 119179256
4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 82071551
4-[[cyclopropylmethyl(methyl)sulfamoyl]methyl]benzoic acid
CID 60952320
3-(3-aminophenyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide
CID 63234884

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid (CID 119181808) is 4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid is CN(CC1CC1)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is SCPIJLCNWDSVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16(10-12-2-3-12)14(17)9-6-11-4-7-13(8-5-11)15(18)19/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,18,19).
What are the key properties of 4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid?
4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119181808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).