2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene

C17H21NO2 — CID 174500943

IUPAC2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1.Nc1ccccc1C(=O)O
InChIInChI=1S/C10H14.C7H7NO2/c1-8(2)10-6-4-9(3)5-7-10;8-6-4-2-1-3-5(6)7(9)10/h4-8H,1-3H3;1-4H,8H2,(H,9,10)
InChIKeyOUEZSFNKTYVTPR-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.09
Rot. Bonds2

About 2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene

2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene (PubChem CID 174500943) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene
PubChem CID174500943
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1.Nc1ccccc1C(=O)O
InChIInChI=1S/C10H14.C7H7NO2/c1-8(2)10-6-4-9(3)5-7-10;8-6-4-2-1-3-5(6)7(9)10/h4-8H,1-3H3;1-4H,8H2,(H,9,10)
InChIKeyOUEZSFNKTYVTPR-UHFFFAOYSA-N
XLogP4.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

aniline;1-methyl-4-propan-2-ylbenzene
CID 19435769
bis(2-aminobenzoic acid);nickel
CID 73156847
CID 172796646
CID 172796646
2-aminobenzoic acid;hydrate
CID 70144361
2-aminobenzoic acid;azane
CID 21425790
2-aminobenzoic acid;urea
CID 158027537
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
2-amino-N-methyl-N-(4-propan-2-ylphenyl)benzamide
CID 82092607
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810
2-aminobenzoic acid;propanoic acid
CID 67067565
3-amino-2-(4-methylphenyl)benzoic acid
CID 165495332
2-aminobenzoic acid;2-aminophenol
CID 23062986

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene?
The IUPAC name of 2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene (CID 174500943) is 2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene is Cc1ccc(C(C)C)cc1.Nc1ccccc1C(=O)O.
What is the InChIKey of 2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene?
The InChIKey is OUEZSFNKTYVTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C7H7NO2/c1-8(2)10-6-4-9(3)5-7-10;8-6-4-2-1-3-5(6)7(9)10/h4-8H,1-3H3;1-4H,8H2,(H,9,10).
What are the key properties of 2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene?
2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene has a molecular weight of 271.36 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 174500943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).