N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C16H24N2O — CID 109024556

IUPACN-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCC(C)(C)NC(=O)CCN1CCc2ccccc2C1
InChIInChI=1S/C16H24N2O/c1-16(2,3)17-15(19)9-11-18-10-8-13-6-4-5-7-14(13)12-18/h4-7H,8-12H2,1-3H3,(H,17,19)
InChIKeyHZSUIWJPODAUGP-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.35
Rot. Bonds3

About N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide

N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 109024556) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID109024556
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC NameN-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCC(C)(C)NC(=O)CCN1CCc2ccccc2C1
InChIInChI=1S/C16H24N2O/c1-16(2,3)17-15(19)9-11-18-10-8-13-6-4-5-7-14(13)12-18/h4-7H,8-12H2,1-3H3,(H,17,19)
InChIKeyHZSUIWJPODAUGP-UHFFFAOYSA-N
XLogP2.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
N-(2-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024617
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110964688
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide;hydrochloride
CID 52998055
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
CID 106713887
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid
CID 171154302

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 109024556) is N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide is CC(C)(C)NC(=O)CCN1CCc2ccccc2C1.
What is the InChIKey of N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is HZSUIWJPODAUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-16(2,3)17-15(19)9-11-18-10-8-13-6-4-5-7-14(13)12-18/h4-7H,8-12H2,1-3H3,(H,17,19).
What are the key properties of N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 260.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 109024556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).