2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate

C19H21ClN2O2 — CID 3029033

IUPAC2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate
SMILESCN1Cc2c(NC(=O)OCCCl)cccc2C(c2ccccc2)C1
InChIInChI=1S/C19H21ClN2O2/c1-22-12-16(14-6-3-2-4-7-14)15-8-5-9-18(17(15)13-22)21-19(23)24-11-10-20/h2-9,16H,10-13H2,1H3,(H,21,23)
InChIKeyJBUMIENRXVFESF-UHFFFAOYSA-N
MW344.84 g/mol
LogP4.05
Rot. Bonds4

About 2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate

2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate (PubChem CID 3029033) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate.

Molecular Properties

Compound Name2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate
PubChem CID3029033
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate
SMILESCN1Cc2c(NC(=O)OCCCl)cccc2C(c2ccccc2)C1
InChIInChI=1S/C19H21ClN2O2/c1-22-12-16(14-6-3-2-4-7-14)15-8-5-9-18(17(15)13-22)21-19(23)24-11-10-20/h2-9,16H,10-13H2,1H3,(H,21,23)
InChIKeyJBUMIENRXVFESF-UHFFFAOYSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 10037871
(Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea
CID 24847489
(4R)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 71497499
3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid
CID 171114977
(Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
CID 24832153
2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 14571110
N-(2-methyl-1-phenyl-1,3-dihydroisoindol-4-yl)acetamide
CID 70063225
ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate
CID 141072082
2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate
CID 89200401
N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid
CID 166302757
(Z)-but-2-enedioic acid;4-phenyl-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 71751155
3-(8-amino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol
CID 20531690

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate?
The IUPAC name of 2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate (CID 3029033) is 2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate.
What is the SMILES notation for 2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate?
The canonical SMILES for 2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate is CN1Cc2c(NC(=O)OCCCl)cccc2C(c2ccccc2)C1.
What is the InChIKey of 2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate?
The InChIKey is JBUMIENRXVFESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-22-12-16(14-6-3-2-4-7-14)15-8-5-9-18(17(15)13-22)21-19(23)24-11-10-20/h2-9,16H,10-13H2,1H3,(H,21,23).
What are the key properties of 2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate?
2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate has a molecular weight of 344.84 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate is sourced from PubChem (CID 3029033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).