3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid

C16H25NO3 — CID 82327569

IUPAC3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(Cc1ccccc1)CC(C)C(=O)O
InChIInChI=1S/C16H25NO3/c1-3-20-11-7-10-17(12-14(2)16(18)19)13-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,18,19)
InChIKeyIHMCDJGFMUHNMC-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.64
Rot. Bonds10

About 3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid

3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82327569) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
PubChem CID82327569
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(Cc1ccccc1)CC(C)C(=O)O
InChIInChI=1S/C16H25NO3/c1-3-20-11-7-10-17(12-14(2)16(18)19)13-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,18,19)
InChIKeyIHMCDJGFMUHNMC-UHFFFAOYSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid
CID 82328136
3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82328233
N-benzyl-N-(2-chloroethyl)-3-ethoxypropan-1-amine
CID 65177773
N-benzyl-10-ethoxy-N-(8-ethoxyoctyl)decan-1-amine
CID 155672895
3-[(2-amino-2-oxoethyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82326833
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 62853866
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327706
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327701
3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid
CID 119208406

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid (CID 82327569) is 3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid is CCOCCCN(Cc1ccccc1)CC(C)C(=O)O.
What is the InChIKey of 3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is IHMCDJGFMUHNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-20-11-7-10-17(12-14(2)16(18)19)13-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,18,19).
What are the key properties of 3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid?
3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82327569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).