[1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone

C17H18N2O — CID 150708144

IUPAC[1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone
SMILESNCC1(C(=O)c2ccccc2)NCCc2ccccc21
InChIInChI=1S/C17H18N2O/c18-12-17(16(20)14-7-2-1-3-8-14)15-9-5-4-6-13(15)10-11-19-17/h1-9,19H,10-12,18H2
InChIKeyJNHKSKBROIYKNG-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.87
Rot. Bonds3

About [1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone

[1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone (PubChem CID 150708144) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is [1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone
PubChem CID150708144
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name[1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone
SMILESNCC1(C(=O)c2ccccc2)NCCc2ccccc21
InChIInChI=1S/C17H18N2O/c18-12-17(16(20)14-7-2-1-3-8-14)15-9-5-4-6-13(15)10-11-19-17/h1-9,19H,10-12,18H2
InChIKeyJNHKSKBROIYKNG-UHFFFAOYSA-N
XLogP1.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
CID 87238687
1,1-diphenyl-3,4-dihydro-2H-isoquinoline
CID 59396601
1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CID 134330861
[1-(aminomethyl)cyclobutyl]-phenylmethanone
CID 116600332
N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate
CID 23197413
1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173
ethyl spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate
CID 97411107
(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
CID 87238689
spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopentane]
CID 91557907
(1R)-1-methyl-1-phenyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 10220811
trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate
CID 142541642
2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone
CID 19019528

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone?
The IUPAC name of [1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone (CID 150708144) is [1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone?
The canonical SMILES for [1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone is NCC1(C(=O)c2ccccc2)NCCc2ccccc21.
What is the InChIKey of [1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone?
The InChIKey is JNHKSKBROIYKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c18-12-17(16(20)14-7-2-1-3-8-14)15-9-5-4-6-13(15)10-11-19-17/h1-9,19H,10-12,18H2.
What are the key properties of [1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone?
[1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone has a molecular weight of 266.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 150708144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).