2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid

C14H20N2O2 — CID 114107353

IUPAC2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid
SMILESCc1cc(NCC2(C)CCC2)cc(C(=O)O)c1N
InChIInChI=1S/C14H20N2O2/c1-9-6-10(7-11(12(9)15)13(17)18)16-8-14(2)4-3-5-14/h6-7,16H,3-5,8,15H2,1-2H3,(H,17,18)
InChIKeyCHZFUQLSJXFXSB-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.88
Rot. Bonds4

About 2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid

2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid (PubChem CID 114107353) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid
PubChem CID114107353
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid
SMILESCc1cc(NCC2(C)CCC2)cc(C(=O)O)c1N
InChIInChI=1S/C14H20N2O2/c1-9-6-10(7-11(12(9)15)13(17)18)16-8-14(2)4-3-5-14/h6-7,16H,3-5,8,15H2,1-2H3,(H,17,18)
InChIKeyCHZFUQLSJXFXSB-UHFFFAOYSA-N
XLogP2.88
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 81281566
2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid
CID 114107443
2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid
CID 106099714
2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid
CID 115358128
2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 106899340
2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid
CID 83143214
2-amino-5-[2-(cyclopenten-1-yl)ethylamino]-3-methylbenzoic acid
CID 106166435
2-chloro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830913
5-methyl-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830331
2-amino-3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102742867
2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid
CID 114117492
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid?
The IUPAC name of 2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid (CID 114107353) is 2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid is Cc1cc(NCC2(C)CCC2)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid?
The InChIKey is CHZFUQLSJXFXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-6-10(7-11(12(9)15)13(17)18)16-8-14(2)4-3-5-14/h6-7,16H,3-5,8,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid?
2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid is sourced from PubChem (CID 114107353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).