3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide

C13H20N2O3 — CID 60836849

IUPAC3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CC(C)N)cc1OC
InChIInChI=1S/C13H20N2O3/c1-9(14)6-13(16)15-8-10-4-5-11(17-2)12(7-10)18-3/h4-5,7,9H,6,8,14H2,1-3H3,(H,15,16)
InChIKeyJWBYQUPDTAAHNZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.06
Rot. Bonds6

About 3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide

3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide (PubChem CID 60836849) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
PubChem CID60836849
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CC(C)N)cc1OC
InChIInChI=1S/C13H20N2O3/c1-9(14)6-13(16)15-8-10-4-5-11(17-2)12(7-10)18-3/h4-5,7,9H,6,8,14H2,1-3H3,(H,15,16)
InChIKeyJWBYQUPDTAAHNZ-UHFFFAOYSA-N
XLogP1.06
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]butanamide
CID 119734347
3-amino-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]butanamide
CID 119715981
3-amino-N-[(4-methoxy-3-methylphenyl)methyl]butanamide
CID 115154159
3-amino-N-[(3-methoxy-4-methylphenyl)methyl]butanamide
CID 119747528
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide
CID 115154174
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide;hydrochloride
CID 119948750
3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119678228
2-amino-N-[(3,4-dimethoxyphenyl)methyl]-4-methoxybutanamide
CID 62473722
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate
CID 2372721
N-[(3,4-dimethoxyphenyl)methyl]-3-piperidin-4-ylbutanamide
CID 119674855
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide?
The IUPAC name of 3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide (CID 60836849) is 3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide.
What is the SMILES notation for 3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide?
The canonical SMILES for 3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide is COc1ccc(CNC(=O)CC(C)N)cc1OC.
What is the InChIKey of 3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide?
The InChIKey is JWBYQUPDTAAHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(14)6-13(16)15-8-10-4-5-11(17-2)12(7-10)18-3/h4-5,7,9H,6,8,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide?
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide has a molecular weight of 252.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 60836849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).