4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid

C17H27NO3 — CID 122127304

IUPAC4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCCCOc1ccccc1CNCCC(C)(C)C(=O)O
InChIInChI=1S/C17H27NO3/c1-4-5-12-21-15-9-7-6-8-14(15)13-18-11-10-17(2,3)16(19)20/h6-9,18H,4-5,10-13H2,1-3H3,(H,19,20)
InChIKeyROLKROCJAWYMOA-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.46
Rot. Bonds10

About 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid

4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127304) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127304
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCCCOc1ccccc1CNCCC(C)(C)C(=O)O
InChIInChI=1S/C17H27NO3/c1-4-5-12-21-15-9-7-6-8-14(15)13-18-11-10-17(2,3)16(19)20/h6-9,18H,4-5,10-13H2,1-3H3,(H,19,20)
InChIKeyROLKROCJAWYMOA-UHFFFAOYSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic 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

4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126933
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride
CID 171669194
N-[(2-propoxyphenyl)methyl]hexan-1-amine
CID 29221808
N-[[2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797439
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 63190777
2-methoxy-N-[(2-octoxyphenyl)methyl]ethanamine
CID 63485820
N-[[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 62455849
N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline
CID 39451770
4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126744
N-[[2-(3-ethoxypropoxy)phenyl]methyl]propan-1-amine
CID 65176507

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid (CID 122127304) is 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid is CCCCOc1ccccc1CNCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is ROLKROCJAWYMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-5-12-21-15-9-7-6-8-14(15)13-18-11-10-17(2,3)16(19)20/h6-9,18H,4-5,10-13H2,1-3H3,(H,19,20).
What are the key properties of 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).