2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline

C17H18ClN — CID 82214226

IUPAC2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
SMILESClC(CN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C17H18ClN/c18-17(15-7-2-1-3-8-15)13-19-11-10-14-6-4-5-9-16(14)12-19/h1-9,17H,10-13H2
InChIKeySGCOZMWPWXIXDZ-UHFFFAOYSA-N
MW271.79 g/mol
LogP4.02
Rot. Bonds3

About 2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline

2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 82214226) has the molecular formula C17H18ClN and a molecular weight of 271.79 g/mol. Its IUPAC name is 2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID82214226
Molecular FormulaC17H18ClN
Molecular Weight271.79 g/mol
Exact Mass271.11
IUPAC Name2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
SMILESClC(CN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C17H18ClN/c18-17(15-7-2-1-3-8-15)13-19-11-10-14-6-4-5-9-16(14)12-19/h1-9,17H,10-13H2
InChIKeySGCOZMWPWXIXDZ-UHFFFAOYSA-N
XLogP4.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82214268
2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 82215020
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine
CID 101182941
dilithium;[(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylethyl]-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylethyl]azanidylpropyl]azanide
CID 59566060
4-[(2S)-2-chloro-2-phenylethyl]morpholine
CID 92778596
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
(1R)-1-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol
CID 39389983
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
CID 901226
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
CID 134334488

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline (CID 82214226) is 2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline is ClC(CN1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of 2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is SGCOZMWPWXIXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN/c18-17(15-7-2-1-3-8-15)13-19-11-10-14-6-4-5-9-16(14)12-19/h1-9,17H,10-13H2.
What are the key properties of 2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline?
2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 271.79 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 82214226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).