3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid

C14H22N2O3 — CID 115241716

IUPAC3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
SMILESCOc1c(C)cc(CNCC(N)CC(=O)O)cc1C
InChIInChI=1S/C14H22N2O3/c1-9-4-11(5-10(2)14(9)19-3)7-16-8-12(15)6-13(17)18/h4-5,12,16H,6-8,15H2,1-3H3,(H,17,18)
InChIKeyKRSHODCKZPZBJH-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.20
Rot. Bonds7

About 3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid

3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid (PubChem CID 115241716) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
PubChem CID115241716
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
SMILESCOc1c(C)cc(CNCC(N)CC(=O)O)cc1C
InChIInChI=1S/C14H22N2O3/c1-9-4-11(5-10(2)14(9)19-3)7-16-8-12(15)6-13(17)18/h4-5,12,16H,6-8,15H2,1-3H3,(H,17,18)
InChIKeyKRSHODCKZPZBJH-UHFFFAOYSA-N
XLogP1.20
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid
CID 115241472
3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid
CID 115241806
3-[(4-methoxy-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122151
4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid
CID 115220775
5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
CID 115241707
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methylurea
CID 115169183
3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115241731
1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242966
3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid
CID 115241480
4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 115219897
3-hydroxy-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propanamide
CID 115139094

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid?
The IUPAC name of 3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid (CID 115241716) is 3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid is COc1c(C)cc(CNCC(N)CC(=O)O)cc1C.
What is the InChIKey of 3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid?
The InChIKey is KRSHODCKZPZBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-9-4-11(5-10(2)14(9)19-3)7-16-8-12(15)6-13(17)18/h4-5,12,16H,6-8,15H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid?
3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 115241716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).