5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride

C12H19ClN2O3 — CID 171231278

IUPAC5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride
SMILESCl.NCCCC[C@H](N)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H18N2O3.ClH/c13-6-2-1-3-10(14)8-4-5-11(15)9(7-8)12(16)17;/h4-5,7,10,15H,1-3,6,13-14H2,(H,16,17);1H/t10-;/m0./s1
InChIKeyKBFZQUMYZZMRRT-PPHPATTJSA-N
MW274.75 g/mol
LogP1.64
Rot. Bonds6

About 5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride

5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171231278) has the molecular formula C12H19ClN2O3 and a molecular weight of 274.75 g/mol. Its IUPAC name is 5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride
PubChem CID171231278
Molecular FormulaC12H19ClN2O3
Molecular Weight274.75 g/mol
Exact Mass274.11
IUPAC Name5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride
SMILESCl.NCCCC[C@H](N)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H18N2O3.ClH/c13-6-2-1-3-10(14)8-4-5-11(15)9(7-8)12(16)17;/h4-5,7,10,15H,1-3,6,13-14H2,(H,16,17);1H/t10-;/m0./s1
InChIKeyKBFZQUMYZZMRRT-PPHPATTJSA-N
XLogP1.64
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride (CID 171231278) is 5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride is Cl.NCCCC[C@H](N)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is KBFZQUMYZZMRRT-PPHPATTJSA-N. The full InChI is InChI=1S/C12H18N2O3.ClH/c13-6-2-1-3-10(14)8-4-5-11(15)9(7-8)12(16)17;/h4-5,7,10,15H,1-3,6,13-14H2,(H,16,17);1H/t10-;/m0./s1.
What are the key properties of 5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride?
5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 274.75 g/mol, XLogP of 1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171231278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).