2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

C17H19ClN2 — CID 106817889

IUPAC2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1ccc(CN2CCc3cccc(N)c3C2)cc1Cl
InChIInChI=1S/C17H19ClN2/c1-12-5-6-13(9-16(12)18)10-20-8-7-14-3-2-4-17(19)15(14)11-20/h2-6,9H,7-8,10-11,19H2,1H3
InChIKeyHIVADZCXIRGEEE-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.79
Rot. Bonds2

About 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 106817889) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID106817889
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC Name2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1ccc(CN2CCc3cccc(N)c3C2)cc1Cl
InChIInChI=1S/C17H19ClN2/c1-12-5-6-13(9-16(12)18)10-20-8-7-14-3-2-4-17(19)15(14)11-20/h2-6,9H,7-8,10-11,19H2,1H3
InChIKeyHIVADZCXIRGEEE-UHFFFAOYSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.79
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-[(3,4-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114521933
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494
2-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522644
4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol
CID 114522372
3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114522523
2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522622
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol
CID 114522227
2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522273
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522540
2-[(4-amino-3-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine;hydrochloride
CID 118705147
2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522016

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 106817889) is 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is Cc1ccc(CN2CCc3cccc(N)c3C2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is HIVADZCXIRGEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2/c1-12-5-6-13(9-16(12)18)10-20-8-7-14-3-2-4-17(19)15(14)11-20/h2-6,9H,7-8,10-11,19H2,1H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 286.81 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 106817889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).