2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid

C16H24ClNO2 — CID 67216041

IUPAC2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid
SMILESCC(C(C)(C)C)C(C)(Cc1ccc(Cl)c(N)c1)C(=O)O
InChIInChI=1S/C16H24ClNO2/c1-10(15(2,3)4)16(5,14(19)20)9-11-6-7-12(17)13(18)8-11/h6-8,10H,9,18H2,1-5H3,(H,19,20)
InChIKeyDACAMYFNKUFEIW-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.24
Rot. Bonds4

About 2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid

2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid (PubChem CID 67216041) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid.

Molecular Properties

Compound Name2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid
PubChem CID67216041
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid
SMILESCC(C(C)(C)C)C(C)(Cc1ccc(Cl)c(N)c1)C(=O)O
InChIInChI=1S/C16H24ClNO2/c1-10(15(2,3)4)16(5,14(19)20)9-11-6-7-12(17)13(18)8-11/h6-8,10H,9,18H2,1-5H3,(H,19,20)
InChIKeyDACAMYFNKUFEIW-UHFFFAOYSA-N
XLogP4.24
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.24
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-[(3,4-dichlorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149411
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 54988874
2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748811
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
5-benzyl-2-chloroaniline
CID 39243776
3-(3-amino-4-chlorophenyl)propanamide
CID 83796770
2-[(4-tert-butylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148534
3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
CID 113457643
(2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid
CID 175991443
1-(3-amino-4-chlorophenyl)propane-2-sulfonamide
CID 91050582
1-(3-amino-4-chlorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 116552334

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid?
The IUPAC name of 2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid (CID 67216041) is 2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid.
What is the SMILES notation for 2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid?
The canonical SMILES for 2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid is CC(C(C)(C)C)C(C)(Cc1ccc(Cl)c(N)c1)C(=O)O.
What is the InChIKey of 2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid?
The InChIKey is DACAMYFNKUFEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-10(15(2,3)4)16(5,14(19)20)9-11-6-7-12(17)13(18)8-11/h6-8,10H,9,18H2,1-5H3,(H,19,20).
What are the key properties of 2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid?
2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid has a molecular weight of 297.83 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid is sourced from PubChem (CID 67216041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).