3-(2-methoxy-N-propan-2-ylanilino)propanoic acid

C13H19NO3 — CID 82318620

IUPAC3-(2-methoxy-N-propan-2-ylanilino)propanoic acid
SMILESCOc1ccccc1N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H19NO3/c1-10(2)14(9-8-13(15)16)11-6-4-5-7-12(11)17-3/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyBOBAILOUWQHBDS-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.38
Rot. Bonds6

About 3-(2-methoxy-N-propan-2-ylanilino)propanoic acid

3-(2-methoxy-N-propan-2-ylanilino)propanoic acid (PubChem CID 82318620) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(2-methoxy-N-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-N-propan-2-ylanilino)propanoic acid
PubChem CID82318620
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(2-methoxy-N-propan-2-ylanilino)propanoic acid
SMILESCOc1ccccc1N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H19NO3/c1-10(2)14(9-8-13(15)16)11-6-4-5-7-12(11)17-3/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyBOBAILOUWQHBDS-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 50891113
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CID 60833930
3-[1-(2-methoxyphenyl)ethyl-propan-2-ylamino]propanoic acid
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3-(2-methoxy-N-pentylanilino)propanoic acid
CID 82318150
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
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3-[1-(2-methoxyphenyl)ethylsulfamoyl]propanoic acid
CID 43361900
3-(N-[2-(diethylamino)-2-oxoethyl]-2-methoxyanilino)propanoic acid
CID 95529086
3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60830744
1-[2-[3-hydroxypropyl(propan-2-yl)amino]-6-methoxyphenyl]ethanone
CID 113388856
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
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CID 82324912

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-N-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(2-methoxy-N-propan-2-ylanilino)propanoic acid (CID 82318620) is 3-(2-methoxy-N-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(2-methoxy-N-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(2-methoxy-N-propan-2-ylanilino)propanoic acid is COc1ccccc1N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-(2-methoxy-N-propan-2-ylanilino)propanoic acid?
The InChIKey is BOBAILOUWQHBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(2)14(9-8-13(15)16)11-6-4-5-7-12(11)17-3/h4-7,10H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-methoxy-N-propan-2-ylanilino)propanoic acid?
3-(2-methoxy-N-propan-2-ylanilino)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-N-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 82318620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).