2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid

C14H20ClNO2 — CID 106987495

IUPAC2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(C(=O)O)c1cccc(Cl)c1N
InChIInChI=1S/C14H20ClNO2/c1-14(2,3)8-7-10(13(17)18)9-5-4-6-11(15)12(9)16/h4-6,10H,7-8,16H2,1-3H3,(H,17,18)
InChIKeyFPBJTVCIYVODTG-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.92
Rot. Bonds4

About 2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid

2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid (PubChem CID 106987495) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid
PubChem CID106987495
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(C(=O)O)c1cccc(Cl)c1N
InChIInChI=1S/C14H20ClNO2/c1-14(2,3)8-7-10(13(17)18)9-5-4-6-11(15)12(9)16/h4-6,10H,7-8,16H2,1-3H3,(H,17,18)
InChIKeyFPBJTVCIYVODTG-UHFFFAOYSA-N
XLogP3.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-6,6-dimethylheptanoic acid
CID 114209661
2-(2-bromophenyl)-5,5-dimethylhexanoic acid
CID 79439814
2-(2-amino-3-chlorophenyl)-3-cyclohexylpropanoic acid
CID 106987780
2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid
CID 106987514
ethyl 2-(2-amino-3-chlorophenyl)butanoate
CID 106988100
4-(2-amino-3-chlorophenyl)-4-hydroxybutanoic acid
CID 105487348
1-(2-amino-3-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 105467275
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid
CID 106727855
3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 117403448
2-(1-amino-2,2-dimethylpropyl)-6-chloroaniline
CID 130043324

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid?
The IUPAC name of 2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid (CID 106987495) is 2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid is CC(C)(C)CCC(C(=O)O)c1cccc(Cl)c1N.
What is the InChIKey of 2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid?
The InChIKey is FPBJTVCIYVODTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-14(2,3)8-7-10(13(17)18)9-5-4-6-11(15)12(9)16/h4-6,10H,7-8,16H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid?
2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid has a molecular weight of 269.77 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 106987495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).