4-amino-3-(4-methylphenyl)hexanoic acid

C13H19NO2 — CID 66097527

IUPAC4-amino-3-(4-methylphenyl)hexanoic acid
SMILESCCC(N)C(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO2/c1-3-12(14)11(8-13(15)16)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8,14H2,1-2H3,(H,15,16)
InChIKeyMPHXSVMPJWAJBM-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.29
Rot. Bonds5

About 4-amino-3-(4-methylphenyl)hexanoic acid

4-amino-3-(4-methylphenyl)hexanoic acid (PubChem CID 66097527) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-amino-3-(4-methylphenyl)hexanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-methylphenyl)hexanoic acid
PubChem CID66097527
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-amino-3-(4-methylphenyl)hexanoic acid
SMILESCCC(N)C(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO2/c1-3-12(14)11(8-13(15)16)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8,14H2,1-2H3,(H,15,16)
InChIKeyMPHXSVMPJWAJBM-UHFFFAOYSA-N
XLogP2.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(4-ethylphenyl)hexanoic acid
CID 66096909
4-amino-3-(4-chlorophenyl)hexanoic acid
CID 66099214
4-amino-3-(4-propoxyphenyl)hexanoic acid
CID 66096290
3,4-diphenylhexanoic acid
CID 153127747
3-(4-methylphenyl)hexanoic acid
CID 23456891
4-amino-3-(2-methoxyphenyl)hexanoic acid
CID 66097523
4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid
CID 115351345
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489
(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9152526
4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 66098371
methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate
CID 66096673
4-amino-3-(2-cyclopropylphenyl)hexanoic acid
CID 79982337

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methylphenyl)hexanoic acid?
The IUPAC name of 4-amino-3-(4-methylphenyl)hexanoic acid (CID 66097527) is 4-amino-3-(4-methylphenyl)hexanoic acid.
What is the SMILES notation for 4-amino-3-(4-methylphenyl)hexanoic acid?
The canonical SMILES for 4-amino-3-(4-methylphenyl)hexanoic acid is CCC(N)C(CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 4-amino-3-(4-methylphenyl)hexanoic acid?
The InChIKey is MPHXSVMPJWAJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-12(14)11(8-13(15)16)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-3-(4-methylphenyl)hexanoic acid?
4-amino-3-(4-methylphenyl)hexanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methylphenyl)hexanoic acid is sourced from PubChem (CID 66097527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).