6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid

C15H23NO2 — CID 104681350

IUPAC6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
SMILESCc1ccc(CC(CCCCN)C(=O)O)cc1C
InChIInChI=1S/C15H23NO2/c1-11-6-7-13(9-12(11)2)10-14(15(17)18)5-3-4-8-16/h6-7,9,14H,3-5,8,10,16H2,1-2H3,(H,17,18)
InChIKeyALISBDFQTPSNKV-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.68
Rot. Bonds7

About 6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid

6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid (PubChem CID 104681350) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
PubChem CID104681350
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
SMILESCc1ccc(CC(CCCCN)C(=O)O)cc1C
InChIInChI=1S/C15H23NO2/c1-11-6-7-13(9-12(11)2)10-14(15(17)18)5-3-4-8-16/h6-7,9,14H,3-5,8,10,16H2,1-2H3,(H,17,18)
InChIKeyALISBDFQTPSNKV-UHFFFAOYSA-N
XLogP2.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.68
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

6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
CID 159645635
5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid
CID 104681094
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546
5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid
CID 104681226
5-amino-2-[(3-hydroxyphenyl)methyl]pentanoic acid
CID 104681339
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid?
The IUPAC name of 6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid (CID 104681350) is 6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid is Cc1ccc(CC(CCCCN)C(=O)O)cc1C.
What is the InChIKey of 6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid?
The InChIKey is ALISBDFQTPSNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-6-7-13(9-12(11)2)10-14(15(17)18)5-3-4-8-16/h6-7,9,14H,3-5,8,10,16H2,1-2H3,(H,17,18).
What are the key properties of 6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid?
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid is sourced from PubChem (CID 104681350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).