2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride

C13H20ClNO2 — CID 171201264

IUPAC2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
SMILESCCCCC[C@@H](N)c1ccccc1C(=O)O.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-2-3-4-9-12(14)10-7-5-6-8-11(10)13(15)16;/h5-8,12H,2-4,9,14H2,1H3,(H,15,16);1H/t12-;/m1./s1
InChIKeyAHMRZPHDLGQHPQ-UTONKHPSSA-N
MW257.76 g/mol
LogP3.39
Rot. Bonds6

About 2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride

2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride (PubChem CID 171201264) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
PubChem CID171201264
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
SMILESCCCCC[C@@H](N)c1ccccc1C(=O)O.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-2-3-4-9-12(14)10-7-5-6-8-11(10)13(15)16;/h5-8,12H,2-4,9,14H2,1H3,(H,15,16);1H/t12-;/m1./s1
InChIKeyAHMRZPHDLGQHPQ-UTONKHPSSA-N
XLogP3.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
2-(1-amino-3-chloropropyl)benzoic acid
CID 24835038
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
decane;phthalic acid
CID 158763790
1-phenylhexan-1-amine;hydrochloride
CID 3033249
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
CID 171220824
1-(2-methylphenyl)nonan-1-amine
CID 63412316
1-(2-bromophenyl)hexan-1-amine
CID 62604682
1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
3-docosan-11-ylphthalic acid
CID 67127150
2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid
CID 154081112
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride (CID 171201264) is 2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride is CCCCC[C@@H](N)c1ccccc1C(=O)O.Cl.
What is the InChIKey of 2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride?
The InChIKey is AHMRZPHDLGQHPQ-UTONKHPSSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-2-3-4-9-12(14)10-7-5-6-8-11(10)13(15)16;/h5-8,12H,2-4,9,14H2,1H3,(H,15,16);1H/t12-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride?
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride is sourced from PubChem (CID 171201264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).