2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid

C15H24N2O2 — CID 83143214

IUPAC2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid
SMILESCc1cc(NCC(C)C(C)(C)C)cc(C(=O)O)c1N
InChIInChI=1S/C15H24N2O2/c1-9-6-11(7-12(13(9)16)14(18)19)17-8-10(2)15(3,4)5/h6-7,10,17H,8,16H2,1-5H3,(H,18,19)
InChIKeyKDSCRADLGUGGKR-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.37
Rot. Bonds4

About 2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid

2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid (PubChem CID 83143214) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid
PubChem CID83143214
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid
SMILESCc1cc(NCC(C)C(C)(C)C)cc(C(=O)O)c1N
InChIInChI=1S/C15H24N2O2/c1-9-6-11(7-12(13(9)16)14(18)19)17-8-10(2)15(3,4)5/h6-7,10,17H,8,16H2,1-5H3,(H,18,19)
InChIKeyKDSCRADLGUGGKR-UHFFFAOYSA-N
XLogP3.37
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.37
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-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-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637
2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid
CID 114107353
2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid
CID 114107443
2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114954612
4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142252
2-amino-5-[2-(cyclopenten-1-yl)ethylamino]-3-methylbenzoic acid
CID 106166435
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578
2-amino-5-(2,3-dimethylbutylamino)benzoic acid
CID 64598673
2-fluoro-5-(2,3,3-trimethylbutylamino)benzamide
CID 114270471
2-amino-3-methyl-5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 106914407

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid?
The IUPAC name of 2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid (CID 83143214) is 2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid?
The canonical SMILES for 2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid is Cc1cc(NCC(C)C(C)(C)C)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid?
The InChIKey is KDSCRADLGUGGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-9-6-11(7-12(13(9)16)14(18)19)17-8-10(2)15(3,4)5/h6-7,10,17H,8,16H2,1-5H3,(H,18,19).
What are the key properties of 2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid?
2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid has a molecular weight of 264.37 g/mol, XLogP of 3.37, 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-(2,3,3-trimethylbutylamino)benzoic acid is sourced from PubChem (CID 83143214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).