2-[(1R)-1,2-diaminoethyl]benzoic acid

C9H12N2O2 — CID 66516096

IUPAC2-[(1R)-1,2-diaminoethyl]benzoic acid
SMILESNC[C@H](N)c1ccccc1C(=O)O
InChIInChI=1S/C9H12N2O2/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1
InChIKeyQWSYSQZNZJVZDO-QMMMGPOBSA-N
MW180.21 g/mol
LogP0.34
Rot. Bonds3

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

2-[(1R)-1,2-diaminoethyl]benzoic acid (PubChem CID 66516096) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-[(1R)-1,2-diaminoethyl]benzoic acid.

Molecular Properties

Compound Name2-[(1R)-1,2-diaminoethyl]benzoic acid
PubChem CID66516096
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-[(1R)-1,2-diaminoethyl]benzoic acid
SMILESNC[C@H](N)c1ccccc1C(=O)O
InChIInChI=1S/C9H12N2O2/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1
InChIKeyQWSYSQZNZJVZDO-QMMMGPOBSA-N
XLogP0.34
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
3-(1,2-diaminoethyl)phthalic acid
CID 175050908
copper bis(2-(1,2-diaminoethyl)benzoate)
CID 23344060
2-(1-amino-3-chloropropyl)benzoic acid
CID 24835038
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
CID 171220824
2-[2-[(1R)-1,2-diaminoethyl]phenyl]acetic acid
CID 66516484
4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
CID 66517521
2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
CID 66516475
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264
3-methylbutyl 2-(1,2-diaminoethyl)benzoate
CID 175603217
3-[(1S)-1,2-diaminoethyl]pyridine-2-carboxylic acid
CID 55274136
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,2-diaminoethyl]benzoic acid?
The IUPAC name of 2-[(1R)-1,2-diaminoethyl]benzoic acid (CID 66516096) is 2-[(1R)-1,2-diaminoethyl]benzoic acid.
What is the SMILES notation for 2-[(1R)-1,2-diaminoethyl]benzoic acid?
The canonical SMILES for 2-[(1R)-1,2-diaminoethyl]benzoic acid is NC[C@H](N)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1R)-1,2-diaminoethyl]benzoic acid?
The InChIKey is QWSYSQZNZJVZDO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1.
What are the key properties of 2-[(1R)-1,2-diaminoethyl]benzoic acid?
2-[(1R)-1,2-diaminoethyl]benzoic acid has a molecular weight of 180.21 g/mol, XLogP of 0.34, 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]benzoic acid is sourced from PubChem (CID 66516096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).