3-[cyclopropylmethyl(ethyl)amino]benzoic acid

C13H17NO2 — CID 102823020

IUPAC3-[cyclopropylmethyl(ethyl)amino]benzoic acid
SMILESCCN(CC1CC1)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-2-14(9-10-6-7-10)12-5-3-4-11(8-12)13(15)16/h3-5,8,10H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyAOVLPVPLLRMLHT-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.62
Rot. Bonds5

About 3-[cyclopropylmethyl(ethyl)amino]benzoic acid

3-[cyclopropylmethyl(ethyl)amino]benzoic acid (PubChem CID 102823020) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[cyclopropylmethyl(ethyl)amino]benzoic acid
PubChem CID102823020
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[cyclopropylmethyl(ethyl)amino]benzoic acid
SMILESCCN(CC1CC1)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-2-14(9-10-6-7-10)12-5-3-4-11(8-12)13(15)16/h3-5,8,10H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyAOVLPVPLLRMLHT-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid
CID 59545235
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
3-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 102822991
3-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]benzoic acid
CID 102823192
3-(dihexylamino)benzoic acid
CID 139785875
2-[cyclopropylmethyl(ethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63940124
3-[cycloheptyl(methyl)amino]benzoic acid
CID 102822720
2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid
CID 107402214
2-[cyclopropylmethyl(propyl)amino]pyridine-4-carboxylic acid
CID 61443100
3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
CID 101061815
3-[1-cyclopropylethyl(methyl)amino]benzoic acid
CID 102822708
3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61442889

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl(ethyl)amino]benzoic acid?
The IUPAC name of 3-[cyclopropylmethyl(ethyl)amino]benzoic acid (CID 102823020) is 3-[cyclopropylmethyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 3-[cyclopropylmethyl(ethyl)amino]benzoic acid?
The canonical SMILES for 3-[cyclopropylmethyl(ethyl)amino]benzoic acid is CCN(CC1CC1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[cyclopropylmethyl(ethyl)amino]benzoic acid?
The InChIKey is AOVLPVPLLRMLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-14(9-10-6-7-10)12-5-3-4-11(8-12)13(15)16/h3-5,8,10H,2,6-7,9H2,1H3,(H,15,16).
What are the key properties of 3-[cyclopropylmethyl(ethyl)amino]benzoic acid?
3-[cyclopropylmethyl(ethyl)amino]benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 102823020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).