2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid

C10H14N2O2 — CID 66516475

IUPAC2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
SMILESCc1ccc([C@@H](N)CN)c(C(=O)O)c1
InChIInChI=1S/C10H14N2O2/c1-6-2-3-7(9(12)5-11)8(4-6)10(13)14/h2-4,9H,5,11-12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyGXOOCCDOBJSNIM-VIFPVBQESA-N
MW194.23 g/mol
LogP0.65
Rot. Bonds3

About 2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid

2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid (PubChem CID 66516475) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
PubChem CID66516475
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
SMILESCc1ccc([C@@H](N)CN)c(C(=O)O)c1
InChIInChI=1S/C10H14N2O2/c1-6-2-3-7(9(12)5-11)8(4-6)10(13)14/h2-4,9H,5,11-12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyGXOOCCDOBJSNIM-VIFPVBQESA-N
XLogP0.65
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid
CID 55274516
4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
CID 66517521
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
2-amino-5-(1,2-diaminoethyl)pyridine-4-carboxylic acid
CID 55269278
2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid
CID 66515307
5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid
CID 66516513
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid
CID 170824270
3-(1,2-diaminoethyl)phthalic acid
CID 175050908
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid
CID 66516246

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid?
The IUPAC name of 2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid (CID 66516475) is 2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid is Cc1ccc([C@@H](N)CN)c(C(=O)O)c1.
What is the InChIKey of 2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid?
The InChIKey is GXOOCCDOBJSNIM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O2/c1-6-2-3-7(9(12)5-11)8(4-6)10(13)14/h2-4,9H,5,11-12H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of 2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid?
2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid has a molecular weight of 194.23 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid is sourced from PubChem (CID 66516475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).