3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid

C15H24N2O3 — CID 84754711

IUPAC3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
SMILESCOc1cc(CNC(C)C)ccc1N(C)CCC(=O)O
InChIInChI=1S/C15H24N2O3/c1-11(2)16-10-12-5-6-13(14(9-12)20-4)17(3)8-7-15(18)19/h5-6,9,11,16H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyYLVCBEYCJBDHNU-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.10
Rot. Bonds8

About 3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid

3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid (PubChem CID 84754711) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
PubChem CID84754711
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
SMILESCOc1cc(CNC(C)C)ccc1N(C)CCC(=O)O
InChIInChI=1S/C15H24N2O3/c1-11(2)16-10-12-5-6-13(14(9-12)20-4)17(3)8-7-15(18)19/h5-6,9,11,16H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyYLVCBEYCJBDHNU-UHFFFAOYSA-N
XLogP2.10
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid
CID 84754705
3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84749807
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706
3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid
CID 84749809
3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid
CID 84750659
3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide
CID 106916716
3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
CID 84754729
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750589
N-ethyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-N-methylacetamide
CID 43309454

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid?
The IUPAC name of 3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid (CID 84754711) is 3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid is COc1cc(CNC(C)C)ccc1N(C)CCC(=O)O.
What is the InChIKey of 3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid?
The InChIKey is YLVCBEYCJBDHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11(2)16-10-12-5-6-13(14(9-12)20-4)17(3)8-7-15(18)19/h5-6,9,11,16H,7-8,10H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid?
3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid has a molecular weight of 280.37 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid is sourced from PubChem (CID 84754711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).