3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride

C14H19Cl2N3O — CID 119839728

IUPAC3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride
SMILESCC(N)CC(=O)NCc1nccc2ccccc12.Cl.Cl
InChIInChI=1S/C14H17N3O.2ClH/c1-10(15)8-14(18)17-9-13-12-5-3-2-4-11(12)6-7-16-13;;/h2-7,10H,8-9,15H2,1H3,(H,17,18);2*1H
InChIKeySIFAWYIRFDDPKK-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.43
Rot. Bonds4

About 3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride

3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride (PubChem CID 119839728) has the molecular formula C14H19Cl2N3O and a molecular weight of 316.23 g/mol. Its IUPAC name is 3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride
PubChem CID119839728
Molecular FormulaC14H19Cl2N3O
Molecular Weight316.23 g/mol
Exact Mass315.09
IUPAC Name3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride
SMILESCC(N)CC(=O)NCc1nccc2ccccc12.Cl.Cl
InChIInChI=1S/C14H17N3O.2ClH/c1-10(15)8-14(18)17-9-13-12-5-3-2-4-11(12)6-7-16-13;;/h2-7,10H,8-9,15H2,1H3,(H,17,18);2*1H
InChIKeySIFAWYIRFDDPKK-UHFFFAOYSA-N
XLogP2.43
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922
3-amino-N-[(3-ethyl-2-pyridinyl)methyl]butanamide
CID 82738689
isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide
CID 161469178
3-amino-N-[(5-phenyl-1,3-oxazol-4-yl)methyl]butanamide;hydrochloride
CID 119788971
(3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide
CID 26072257
1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 167988720
3-amino-N-(2-naphthalen-1-ylethyl)butanamide
CID 115154377
3-amino-N-[(2-fluorophenyl)methyl]butanamide;hydrochloride
CID 119679706
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001124
3-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]butanamide;dihydrochloride
CID 119850372
2-(3-ethoxycyclobutyl)-N-(isoquinolin-1-ylmethyl)acetamide
CID 126795442
3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119678228

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride?
The IUPAC name of 3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride (CID 119839728) is 3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride is CC(N)CC(=O)NCc1nccc2ccccc12.Cl.Cl.
What is the InChIKey of 3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride?
The InChIKey is SIFAWYIRFDDPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O.2ClH/c1-10(15)8-14(18)17-9-13-12-5-3-2-4-11(12)6-7-16-13;;/h2-7,10H,8-9,15H2,1H3,(H,17,18);2*1H.
What are the key properties of 3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride?
3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride has a molecular weight of 316.23 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride is sourced from PubChem (CID 119839728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).