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

C10H14N2O2 — CID 66516513

IUPAC5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid
SMILESCc1ccc([C@H](N)CN)cc1C(=O)O
InChIInChI=1S/C10H14N2O2/c1-6-2-3-7(9(12)5-11)4-8(6)10(13)14/h2-4,9H,5,11-12H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyBWTGQMIMTXGLOX-SECBINFHSA-N
MW194.23 g/mol
LogP0.65
Rot. Bonds3

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

5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid (PubChem CID 66516513) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid
PubChem CID66516513
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid
SMILESCc1ccc([C@H](N)CN)cc1C(=O)O
InChIInChI=1S/C10H14N2O2/c1-6-2-3-7(9(12)5-11)4-8(6)10(13)14/h2-4,9H,5,11-12H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyBWTGQMIMTXGLOX-SECBINFHSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid (CID 66516513) is 5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid is Cc1ccc([C@H](N)CN)cc1C(=O)O.
What is the InChIKey of 5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid?
The InChIKey is BWTGQMIMTXGLOX-SECBINFHSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-6-2-3-7(9(12)5-11)4-8(6)10(13)14/h2-4,9H,5,11-12H2,1H3,(H,13,14)/t9-/m1/s1.
What are the key properties of 5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid?
5-[(1S)-1,2-diaminoethyl]-2-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 5-[(1S)-1,2-diaminoethyl]-2-methylbenzoic acid is sourced from PubChem (CID 66516513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).