3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride

C12H18ClFN2O2 — CID 119802030

IUPAC3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride
SMILESCOc1ccc(CNC(=O)CC(C)N)c(F)c1.Cl
InChIInChI=1S/C12H17FN2O2.ClH/c1-8(14)5-12(16)15-7-9-3-4-10(17-2)6-11(9)13;/h3-4,6,8H,5,7,14H2,1-2H3,(H,15,16);1H
InChIKeyZQGOVFGVOMUWRK-UHFFFAOYSA-N
MW276.74 g/mol
LogP1.61
Rot. Bonds5

About 3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride

3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride (PubChem CID 119802030) has the molecular formula C12H18ClFN2O2 and a molecular weight of 276.74 g/mol. Its IUPAC name is 3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride
PubChem CID119802030
Molecular FormulaC12H18ClFN2O2
Molecular Weight276.74 g/mol
Exact Mass276.10
IUPAC Name3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride
SMILESCOc1ccc(CNC(=O)CC(C)N)c(F)c1.Cl
InChIInChI=1S/C12H17FN2O2.ClH/c1-8(14)5-12(16)15-7-9-3-4-10(17-2)6-11(9)13;/h3-4,6,8H,5,7,14H2,1-2H3,(H,15,16);1H
InChIKeyZQGOVFGVOMUWRK-UHFFFAOYSA-N
XLogP1.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(2,4-difluorophenyl)methyl]butanamide;hydrochloride
CID 119708041
3-amino-N-[(2-fluorophenyl)methyl]butanamide;hydrochloride
CID 119679706
3-amino-N-(2-fluoro-5-methoxyphenyl)butanamide;hydrochloride
CID 119788930
3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119678228
(2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide
CID 173193675
3-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119768894
2-[(2-fluoro-4-methoxyphenyl)methylamino]ethylurea
CID 102876604
3-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834507
N-[(2,4-difluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 110782201
3-amino-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 115154234
3-amino-N-[(2,4-dimethoxy-3-methylphenyl)methyl]butanamide
CID 115154202
dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate
CID 102880094

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride (CID 119802030) is 3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride is COc1ccc(CNC(=O)CC(C)N)c(F)c1.Cl.
What is the InChIKey of 3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride?
The InChIKey is ZQGOVFGVOMUWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2.ClH/c1-8(14)5-12(16)15-7-9-3-4-10(17-2)6-11(9)13;/h3-4,6,8H,5,7,14H2,1-2H3,(H,15,16);1H.
What are the key properties of 3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride?
3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride has a molecular weight of 276.74 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 119802030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).