2-(cyclobutylmethylamino)-5-methylbenzoic acid

C13H17NO2 — CID 62514472

IUPAC2-(cyclobutylmethylamino)-5-methylbenzoic acid
SMILESCc1ccc(NCC2CCC2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-9-5-6-12(11(7-9)13(15)16)14-8-10-3-2-4-10/h5-7,10,14H,2-4,8H2,1H3,(H,15,16)
InChIKeyLWNCCQNUUHXCQH-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.91
Rot. Bonds4

About 2-(cyclobutylmethylamino)-5-methylbenzoic acid

2-(cyclobutylmethylamino)-5-methylbenzoic acid (PubChem CID 62514472) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(cyclobutylmethylamino)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(cyclobutylmethylamino)-5-methylbenzoic acid
PubChem CID62514472
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(cyclobutylmethylamino)-5-methylbenzoic acid
SMILESCc1ccc(NCC2CCC2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-9-5-6-12(11(7-9)13(15)16)14-8-10-3-2-4-10/h5-7,10,14H,2-4,8H2,1H3,(H,15,16)
InChIKeyLWNCCQNUUHXCQH-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid
CID 55225101
5-amino-2-(cyclobutylmethylamino)benzoic acid
CID 60989727
[2-(cyclopropylmethylamino)-5-methylphenyl]-phenylmethanone
CID 163846803
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
methyl 5-methyl-2-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655467
2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid
CID 63681993
5-methyl-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830331
4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 62710632
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277
2-[(2-amino-2-oxoethyl)amino]-5-methylbenzoic acid
CID 18802501
1-N-(cyclopentylmethyl)-4-methylbenzene-1,2-diamine
CID 43370979
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
CID 115360531

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylamino)-5-methylbenzoic acid?
The IUPAC name of 2-(cyclobutylmethylamino)-5-methylbenzoic acid (CID 62514472) is 2-(cyclobutylmethylamino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(cyclobutylmethylamino)-5-methylbenzoic acid?
The canonical SMILES for 2-(cyclobutylmethylamino)-5-methylbenzoic acid is Cc1ccc(NCC2CCC2)c(C(=O)O)c1.
What is the InChIKey of 2-(cyclobutylmethylamino)-5-methylbenzoic acid?
The InChIKey is LWNCCQNUUHXCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-5-6-12(11(7-9)13(15)16)14-8-10-3-2-4-10/h5-7,10,14H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 2-(cyclobutylmethylamino)-5-methylbenzoic acid?
2-(cyclobutylmethylamino)-5-methylbenzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylamino)-5-methylbenzoic acid is sourced from PubChem (CID 62514472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).