2-[(1S)-1,3-diaminopropyl]benzoic acid

C10H14N2O2 — CID 171220788

IUPAC2-[(1S)-1,3-diaminopropyl]benzoic acid
SMILESNCC[C@H](N)c1ccccc1C(=O)O
InChIInChI=1S/C10H14N2O2/c11-6-5-9(12)7-3-1-2-4-8(7)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m0/s1
InChIKeyULUXINJTDIDVLE-VIFPVBQESA-N
MW194.23 g/mol
LogP0.73
Rot. Bonds4

About 2-[(1S)-1,3-diaminopropyl]benzoic acid

2-[(1S)-1,3-diaminopropyl]benzoic acid (PubChem CID 171220788) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-[(1S)-1,3-diaminopropyl]benzoic acid.

Molecular Properties

Compound Name2-[(1S)-1,3-diaminopropyl]benzoic acid
PubChem CID171220788
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name2-[(1S)-1,3-diaminopropyl]benzoic acid
SMILESNCC[C@H](N)c1ccccc1C(=O)O
InChIInChI=1S/C10H14N2O2/c11-6-5-9(12)7-3-1-2-4-8(7)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m0/s1
InChIKeyULUXINJTDIDVLE-VIFPVBQESA-N
XLogP0.73
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
2-(1-amino-3-chloropropyl)benzoic acid
CID 24835038
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
CID 171220824
2-[(1S)-1,3-diaminopropyl]phenol
CID 130872287
methyl 2-[(1S)-1,4-diaminobutyl]benzoate
CID 171230649
3-(1,2-diaminoethyl)phthalic acid
CID 175050908
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881717
1-(2-aminophenyl)propane-1,3-diamine
CID 70282221

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,3-diaminopropyl]benzoic acid?
The IUPAC name of 2-[(1S)-1,3-diaminopropyl]benzoic acid (CID 171220788) is 2-[(1S)-1,3-diaminopropyl]benzoic acid.
What is the SMILES notation for 2-[(1S)-1,3-diaminopropyl]benzoic acid?
The canonical SMILES for 2-[(1S)-1,3-diaminopropyl]benzoic acid is NCC[C@H](N)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1S)-1,3-diaminopropyl]benzoic acid?
The InChIKey is ULUXINJTDIDVLE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O2/c11-6-5-9(12)7-3-1-2-4-8(7)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1,3-diaminopropyl]benzoic acid?
2-[(1S)-1,3-diaminopropyl]benzoic acid has a molecular weight of 194.23 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,3-diaminopropyl]benzoic acid is sourced from PubChem (CID 171220788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).