2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid

C16H25NO2 — CID 122084441

IUPAC2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid
SMILESCC(CCNCCC(C)(C)C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-13(14-7-5-4-6-8-14)9-11-17-12-10-16(2,3)15(18)19/h4-8,13,17H,9-12H2,1-3H3,(H,18,19)
InChIKeyNUQJBCBBBUTOCX-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.27
Rot. Bonds8

About 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid

2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid (PubChem CID 122084441) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid
PubChem CID122084441
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid
SMILESCC(CCNCCC(C)(C)C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-13(14-7-5-4-6-8-14)9-11-17-12-10-16(2,3)15(18)19/h4-8,13,17H,9-12H2,1-3H3,(H,18,19)
InChIKeyNUQJBCBBBUTOCX-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-phenylbutylamino)pentan-2-ol
CID 107272084
2,2-dimethyl-3-(2-phenylpropylamino)propanoic acid
CID 104591356
3,3-dimethyl-4-(3-phenylbutylamino)butan-1-ol
CID 107095044
4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid
CID 122127156
N-(3-phenylbutyl)hexan-1-amine
CID 63420973
(2R)-2-phenyl-2-(3-phenylbutylamino)acetic acid
CID 122038049
N-(2-ethylsulfonylethyl)-3-phenylbutan-1-amine
CID 55154070
4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid
CID 122127436
2-[3-(3-phenylbutylamino)propoxy]ethanol
CID 107095408
N-(3-phenylbutyl)benzamide
CID 62403316
1-butyl-3-(3-phenylbutyl)urea
CID 115600283
2-(3-phenylbutylamino)benzoic acid
CID 63423081

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid (CID 122084441) is 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid is CC(CCNCCC(C)(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid?
The InChIKey is NUQJBCBBBUTOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-13(14-7-5-4-6-8-14)9-11-17-12-10-16(2,3)15(18)19/h4-8,13,17H,9-12H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid?
2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid is sourced from PubChem (CID 122084441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).