2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid

C21H35NO3 — CID 142267694

IUPAC2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCOc1ccc(CNCCC(C)C(=O)O)cc1
InChIInChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-16-25-20-12-10-19(11-13-20)17-22-15-14-18(2)21(23)24/h10-13,18,22H,3-9,14-17H2,1-2H3,(H,23,24)
InChIKeyMCSFIYMDODLTOM-UHFFFAOYSA-N
MW349.52 g/mol
LogP5.02
Rot. Bonds15

About 2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid

2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid (PubChem CID 142267694) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid
PubChem CID142267694
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCOc1ccc(CNCCC(C)C(=O)O)cc1
InChIInChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-16-25-20-12-10-19(11-13-20)17-22-15-14-18(2)21(23)24/h10-13,18,22H,3-9,14-17H2,1-2H3,(H,23,24)
InChIKeyMCSFIYMDODLTOM-UHFFFAOYSA-N
XLogP5.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[(4-nonoxyphenyl)methylamino]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

N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol
CID 103876257
N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711791
3-[(4-pentoxyphenyl)methylamino]propanamide
CID 43553209
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
N-[[4-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797438
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
2-[4-[(hexylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17213255
2-[(4-octoxyphenyl)methylamino]acetaldehyde
CID 170224550
(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide
CID 122226234

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid (CID 142267694) is 2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid is CCCCCCCCCOc1ccc(CNCCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid?
The InChIKey is MCSFIYMDODLTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-16-25-20-12-10-19(11-13-20)17-22-15-14-18(2)21(23)24/h10-13,18,22H,3-9,14-17H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid?
2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid has a molecular weight of 349.52 g/mol, XLogP of 5.02, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 142267694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).