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

C12H19ClN2O2 — CID 119678228

IUPAC3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
SMILESCOc1cccc(CNC(=O)CC(C)N)c1.Cl
InChIInChI=1S/C12H18N2O2.ClH/c1-9(13)6-12(15)14-8-10-4-3-5-11(7-10)16-2;/h3-5,7,9H,6,8,13H2,1-2H3,(H,14,15);1H
InChIKeyUADJGPOCQKDNRS-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.47
Rot. Bonds5

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

3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride (PubChem CID 119678228) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
PubChem CID119678228
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
SMILESCOc1cccc(CNC(=O)CC(C)N)c1.Cl
InChIInChI=1S/C12H18N2O2.ClH/c1-9(13)6-12(15)14-8-10-4-3-5-11(7-10)16-2;/h3-5,7,9H,6,8,13H2,1-2H3,(H,14,15);1H
InChIKeyUADJGPOCQKDNRS-UHFFFAOYSA-N
XLogP1.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride
CID 119955853
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide
CID 93345247
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
N-[(3-methoxyphenyl)methyl]-2-(propan-2-ylamino)acetamide
CID 60683260
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
3-amino-N-[(3-methoxy-4-methylphenyl)methyl]butanamide
CID 119747528
3-amino-N-[(3-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119731394
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
3-amino-N-[2-(3-methoxyphenyl)-2-methylpropyl]butanamide;hydrochloride
CID 120873398
3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119802030
N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119745470

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride (CID 119678228) is 3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride is COc1cccc(CNC(=O)CC(C)N)c1.Cl.
What is the InChIKey of 3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride?
The InChIKey is UADJGPOCQKDNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.ClH/c1-9(13)6-12(15)14-8-10-4-3-5-11(7-10)16-2;/h3-5,7,9H,6,8,13H2,1-2H3,(H,14,15);1H.
What are the key properties of 3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride?
3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride has a molecular weight of 258.75 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 119678228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).