3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid

C16H25NO3 — CID 82329411

IUPAC3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid
SMILESCCCCN(CCOc1cccc(C)c1)CCC(=O)O
InChIInChI=1S/C16H25NO3/c1-3-4-9-17(10-8-16(18)19)11-12-20-15-7-5-6-14(2)13-15/h5-7,13H,3-4,8-12H2,1-2H3,(H,18,19)
InChIKeyDVBYZTXWXWDLDC-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.95
Rot. Bonds10

About 3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid

3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid (PubChem CID 82329411) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid
PubChem CID82329411
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid
SMILESCCCCN(CCOc1cccc(C)c1)CCC(=O)O
InChIInChI=1S/C16H25NO3/c1-3-4-9-17(10-8-16(18)19)11-12-20-15-7-5-6-14(2)13-15/h5-7,13H,3-4,8-12H2,1-2H3,(H,18,19)
InChIKeyDVBYZTXWXWDLDC-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
N-methyl-N-[2-(3-methylphenoxy)ethyl]butan-1-amine
CID 5262030
N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013
N-[2-(3-bromophenoxy)ethyl]-N-butylbutan-1-amine
CID 55026914
3-[ethyl-[2-(3-methylphenoxy)acetyl]amino]propanoic acid
CID 54899163
N-[2-(diethylamino)ethyl]-4-(3-methylphenoxy)butanamide
CID 78782902
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
2-[tert-butyl-[2-(3-methylphenoxy)ethyl]amino]acetic acid
CID 79269116
2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid
CID 61022486
propyl N-methyl-N-[2-(3-methylphenoxy)ethyl]carbamate
CID 112738751
2-(3-methylphenoxy)ethyl butanoate
CID 13247559

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid?
The IUPAC name of 3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid (CID 82329411) is 3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid is CCCCN(CCOc1cccc(C)c1)CCC(=O)O.
What is the InChIKey of 3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid?
The InChIKey is DVBYZTXWXWDLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-4-9-17(10-8-16(18)19)11-12-20-15-7-5-6-14(2)13-15/h5-7,13H,3-4,8-12H2,1-2H3,(H,18,19).
What are the key properties of 3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid?
3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 82329411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).