3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide

C17H27N3O — CID 119850056

IUPAC3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide
SMILESCC(N)CC(=O)NCC(C)(C)N1CCc2ccccc2C1
InChIInChI=1S/C17H27N3O/c1-13(18)10-16(21)19-12-17(2,3)20-9-8-14-6-4-5-7-15(14)11-20/h4-7,13H,8-12,18H2,1-3H3,(H,19,21)
InChIKeyQXLXMZKTYKNVMX-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.68
Rot. Bonds5

About 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide

3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide (PubChem CID 119850056) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide
PubChem CID119850056
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide
SMILESCC(N)CC(=O)NCC(C)(C)N1CCc2ccccc2C1
InChIInChI=1S/C17H27N3O/c1-13(18)10-16(21)19-12-17(2,3)20-9-8-14-6-4-5-7-15(14)11-20/h4-7,13H,8-12,18H2,1-3H3,(H,19,21)
InChIKeyQXLXMZKTYKNVMX-UHFFFAOYSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
CID 112840167
3-(2-amino-2-oxoethyl)sulfanyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]propanamide
CID 32769112
2-(cyclopropylmethylamino)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide
CID 119850036
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 32764543
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119850054
2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide
CID 32765247
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504846
cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065417
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(4-methoxyphenoxy)propanamide
CID 55591982
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 32767835

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide?
The IUPAC name of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide (CID 119850056) is 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide.
What is the SMILES notation for 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide?
The canonical SMILES for 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide is CC(N)CC(=O)NCC(C)(C)N1CCc2ccccc2C1.
What is the InChIKey of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide?
The InChIKey is QXLXMZKTYKNVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(18)10-16(21)19-12-17(2,3)20-9-8-14-6-4-5-7-15(14)11-20/h4-7,13H,8-12,18H2,1-3H3,(H,19,21).
What are the key properties of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide?
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide has a molecular weight of 289.42 g/mol, XLogP of 1.68, 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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide is sourced from PubChem (CID 119850056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).