5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride

C13H18ClNO3 — CID 71418371

IUPAC5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride
SMILESCl.O=Cc1ccccc1CNCCCCC(=O)O
InChIInChI=1S/C13H17NO3.ClH/c15-10-12-6-2-1-5-11(12)9-14-8-4-3-7-13(16)17;/h1-2,5-6,10,14H,3-4,7-9H2,(H,16,17);1H
InChIKeyWJFIRBIABYTJFG-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.27
Rot. Bonds8

About 5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride

5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride (PubChem CID 71418371) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride
PubChem CID71418371
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride
SMILESCl.O=Cc1ccccc1CNCCCCC(=O)O
InChIInChI=1S/C13H17NO3.ClH/c15-10-12-6-2-1-5-11(12)9-14-8-4-3-7-13(16)17;/h1-2,5-6,10,14H,3-4,7-9H2,(H,16,17);1H
InChIKeyWJFIRBIABYTJFG-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
5-[2-(2-methylphenyl)ethylamino]pentanoic acid
CID 103256373
4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid
CID 54861751
5-(2-ethenylphenyl)pentanoic acid
CID 91512730
5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790
5-anilinopentanoic acid
CID 28972030
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066
5-(pyridazin-3-ylmethylamino)pentanoic acid
CID 106896706
8-(pyridin-4-ylmethylamino)octanoic acid
CID 102039807
4-[(2-methoxy-3-pyridinyl)methylamino]butanoic acid
CID 60859167
2-(3-chloro-2-oxopropyl)benzaldehyde
CID 170836637

Frequently Asked Questions

What is the IUPAC name of 5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride?
The IUPAC name of 5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride (CID 71418371) is 5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride?
The canonical SMILES for 5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride is Cl.O=Cc1ccccc1CNCCCCC(=O)O.
What is the InChIKey of 5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride?
The InChIKey is WJFIRBIABYTJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c15-10-12-6-2-1-5-11(12)9-14-8-4-3-7-13(16)17;/h1-2,5-6,10,14H,3-4,7-9H2,(H,16,17);1H.
What are the key properties of 5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride?
5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride is sourced from PubChem (CID 71418371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).