2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid

C15H21NO2 — CID 62701337

IUPAC2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid
SMILESCCCN(CC1CC1)c1cc(C)ccc1C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-8-16(10-12-5-6-12)14-9-11(2)4-7-13(14)15(17)18/h4,7,9,12H,3,5-6,8,10H2,1-2H3,(H,17,18)
InChIKeyULYVGQPTIWBXKO-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.32
Rot. Bonds6

About 2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid

2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid (PubChem CID 62701337) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid
PubChem CID62701337
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid
SMILESCCCN(CC1CC1)c1cc(C)ccc1C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-8-16(10-12-5-6-12)14-9-11(2)4-7-13(14)15(17)18/h4,7,9,12H,3,5-6,8,10H2,1-2H3,(H,17,18)
InChIKeyULYVGQPTIWBXKO-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[cyclopropylmethyl(propyl)amino]-2-methylbenzoic acid
CID 62134263
2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid
CID 107540182
2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514861
2-[ethyl(methyl)amino]-4-methylbenzoic acid
CID 62703009
2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid
CID 82939762
2-[butyl(methyl)amino]-4-methylbenzoic acid
CID 62701140
2-[bis(2-methoxyethyl)amino]-4-methylbenzoic acid
CID 62701013
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
2-[bis(cyclopropylmethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 77022737
4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid
CID 107399503
2-[cyclopropylmethyl(propyl)amino]quinoline-3-carboxylic acid
CID 61441562
4-chloro-2-(dipropylamino)benzoic acid
CID 63515020

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid?
The IUPAC name of 2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid (CID 62701337) is 2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid is CCCN(CC1CC1)c1cc(C)ccc1C(=O)O.
What is the InChIKey of 2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid?
The InChIKey is ULYVGQPTIWBXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-8-16(10-12-5-6-12)14-9-11(2)4-7-13(14)15(17)18/h4,7,9,12H,3,5-6,8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid?
2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 62701337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).