6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid

C13H18ClNO2 — CID 104681512

IUPAC6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
SMILESNCCCCC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H18ClNO2/c14-12-6-4-10(5-7-12)9-11(13(16)17)3-1-2-8-15/h4-7,11H,1-3,8-9,15H2,(H,16,17)
InChIKeyPYFCKJNYNUQXAU-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.71
Rot. Bonds7

About 6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid

6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid (PubChem CID 104681512) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
PubChem CID104681512
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
SMILESNCCCCC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H18ClNO2/c14-12-6-4-10(5-7-12)9-11(13(16)17)3-1-2-8-15/h4-7,11H,1-3,8-9,15H2,(H,16,17)
InChIKeyPYFCKJNYNUQXAU-UHFFFAOYSA-N
XLogP2.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.71
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-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 102309182
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
4-amino-2-benzylbutanoic acid
CID 16679765
4-amino-2-[(4-iodophenyl)methyl]butanoic acid
CID 104680959
8-amino-2-[(2-hydroxyphenyl)methyl]octanoic acid
CID 174936072
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546
(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
CID 14542143
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid
CID 104681094

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid?
The IUPAC name of 6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid (CID 104681512) is 6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid is NCCCCC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid?
The InChIKey is PYFCKJNYNUQXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c14-12-6-4-10(5-7-12)9-11(13(16)17)3-1-2-8-15/h4-7,11H,1-3,8-9,15H2,(H,16,17).
What are the key properties of 6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid?
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid has a molecular weight of 255.74 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid is sourced from PubChem (CID 104681512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).