2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine

C16H16Cl2N2 — CID 61018181

IUPAC2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C16H16Cl2N2/c17-13-5-4-12(15(18)8-13)10-20-7-6-14-11(9-20)2-1-3-16(14)19/h1-5,8H,6-7,9-10,19H2
InChIKeyJOPKNWKMERIDOY-UHFFFAOYSA-N
MW307.22 g/mol
LogP4.13
Rot. Bonds2

About 2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 61018181) has the molecular formula C16H16Cl2N2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID61018181
Molecular FormulaC16H16Cl2N2
Molecular Weight307.22 g/mol
Exact Mass306.07
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C16H16Cl2N2/c17-13-5-4-12(15(18)8-13)10-20-7-6-14-11(9-20)2-1-3-16(14)19/h1-5,8H,6-7,9-10,19H2
InChIKeyJOPKNWKMERIDOY-UHFFFAOYSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019122
4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
CID 61019113
2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017926
2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522273
2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 102877712
2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol
CID 107739144
6-[(2,4-dichlorophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928507
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
2-(2,4-dichlorophenyl)-1,3-dihydroisoindol-4-amine
CID 43370057
2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61014919
2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 80695773
3-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 61015450

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 61018181) is 2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(Cc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is JOPKNWKMERIDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2/c17-13-5-4-12(15(18)8-13)10-20-7-6-14-11(9-20)2-1-3-16(14)19/h1-5,8H,6-7,9-10,19H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 307.22 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 61018181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).