3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid

C14H22N2O3 — CID 115241806

IUPAC3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid
SMILESCOc1ccc(CCNCC(N)CC(=O)O)cc1C
InChIInChI=1S/C14H22N2O3/c1-10-7-11(3-4-13(10)19-2)5-6-16-9-12(15)8-14(17)18/h3-4,7,12,16H,5-6,8-9,15H2,1-2H3,(H,17,18)
InChIKeyMNFIQQPYYHWAAC-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.94
Rot. Bonds8

About 3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid

3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid (PubChem CID 115241806) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid
PubChem CID115241806
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid
SMILESCOc1ccc(CCNCC(N)CC(=O)O)cc1C
InChIInChI=1S/C14H22N2O3/c1-10-7-11(3-4-13(10)19-2)5-6-16-9-12(15)8-14(17)18/h3-4,7,12,16H,5-6,8-9,15H2,1-2H3,(H,17,18)
InChIKeyMNFIQQPYYHWAAC-UHFFFAOYSA-N
XLogP0.94
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163503
3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
CID 115241716
2-[[2-(4-methoxy-3-methylphenyl)ethylamino]methyl]-3-methylbutan-1-ol
CID 115252188
4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 115219897
1-amino-N-[2-(4-methoxy-3-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189923
N-(hydrazinylmethyl)-2-(4-methoxy-3-methylphenyl)ethanamine
CID 115261071
2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367527
4-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 62961520
2-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 112518246
N-(2-methoxyethyl)-2-(4-methoxy-3-methylphenyl)ethanamine
CID 64867078
N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-oxopropanamide
CID 115175869
3-amino-N-[(4-methoxy-3-methylphenyl)methyl]butanamide
CID 115154159

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid?
The IUPAC name of 3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid (CID 115241806) is 3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid is COc1ccc(CCNCC(N)CC(=O)O)cc1C.
What is the InChIKey of 3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid?
The InChIKey is MNFIQQPYYHWAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10-7-11(3-4-13(10)19-2)5-6-16-9-12(15)8-14(17)18/h3-4,7,12,16H,5-6,8-9,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid?
3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 115241806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).