(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine

C18H22N2 — CID 129403964

IUPAC(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine
SMILESCN(C)[C@@H]1CN(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C18H22N2/c1-19(2)18-14-20(12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)18/h3-11,18H,12-14H2,1-2H3/t18-/m1/s1
InChIKeyPMJCJXLTKZJWSN-GOSISDBHSA-N
MW266.39 g/mol
LogP3.31
Rot. Bonds3

About (4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine

(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine (PubChem CID 129403964) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is (4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine.

Molecular Properties

Compound Name(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine
PubChem CID129403964
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine
SMILESCN(C)[C@@H]1CN(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C18H22N2/c1-19(2)18-14-20(12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)18/h3-11,18H,12-14H2,1-2H3/t18-/m1/s1
InChIKeyPMJCJXLTKZJWSN-GOSISDBHSA-N
XLogP3.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline
CID 7202580
2,4-dibenzyl-3,4-dihydro-1H-isoquinoline
CID 135053737
2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 118072736
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263019
2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone
CID 146163387
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261093
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894

Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine?
The IUPAC name of (4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine (CID 129403964) is (4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine.
What is the SMILES notation for (4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine?
The canonical SMILES for (4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine is CN(C)[C@@H]1CN(Cc2ccccc2)Cc2ccccc21.
What is the InChIKey of (4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine?
The InChIKey is PMJCJXLTKZJWSN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N2/c1-19(2)18-14-20(12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)18/h3-11,18H,12-14H2,1-2H3/t18-/m1/s1.
What are the key properties of (4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine?
(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine has a molecular weight of 266.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine is sourced from PubChem (CID 129403964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).