[7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine

C21H27ClN2 — CID 82584026

IUPAC[7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
SMILESCN1CC(c2cccc(Cl)c2)c2ccc(C(C)(C)C)cc2C1CN
InChIInChI=1S/C21H27ClN2/c1-21(2,3)15-8-9-17-18(11-15)20(12-23)24(4)13-19(17)14-6-5-7-16(22)10-14/h5-11,19-20H,12-13,23H2,1-4H3
InChIKeyPBWAZYMKCFNAFK-UHFFFAOYSA-N
MW342.91 g/mol
LogP4.71
Rot. Bonds2

About [7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine

[7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine (PubChem CID 82584026) has the molecular formula C21H27ClN2 and a molecular weight of 342.91 g/mol. Its IUPAC name is [7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine.

Molecular Properties

Compound Name[7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
PubChem CID82584026
Molecular FormulaC21H27ClN2
Molecular Weight342.91 g/mol
Exact Mass342.19
IUPAC Name[7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
SMILESCN1CC(c2cccc(Cl)c2)c2ccc(C(C)(C)C)cc2C1CN
InChIInChI=1S/C21H27ClN2/c1-21(2,3)15-8-9-17-18(11-15)20(12-23)24(4)13-19(17)14-6-5-7-16(22)10-14/h5-11,19-20H,12-13,23H2,1-4H3
InChIKeyPBWAZYMKCFNAFK-UHFFFAOYSA-N
XLogP4.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2,7-dimethyl-4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 82583894
1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine
CID 134126463
[7-tert-butyl-2-methyl-4-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 82584814
[4-(3,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 82583874
3-[1-(aminomethyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzoic acid
CID 82583980
[(2R,3R)-2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 95241129
[4-(3-methoxyphenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 82583930
(4R)-4-(3-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 71497717
[7-chloro-4-(1,4-diazepan-1-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 82584864
[5-chloro-4-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 82584160
(7-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)methanamine
CID 82128928
3-(3-chlorophenyl)-1-methylsulfonyl-2,3-dihydroindole
CID 18675452

Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The IUPAC name of [7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine (CID 82584026) is [7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine.
What is the SMILES notation for [7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The canonical SMILES for [7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine is CN1CC(c2cccc(Cl)c2)c2ccc(C(C)(C)C)cc2C1CN.
What is the InChIKey of [7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The InChIKey is PBWAZYMKCFNAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2/c1-21(2,3)15-8-9-17-18(11-15)20(12-23)24(4)13-19(17)14-6-5-7-16(22)10-14/h5-11,19-20H,12-13,23H2,1-4H3.
What are the key properties of [7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
[7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine has a molecular weight of 342.91 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-tert-butyl-4-(3-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanamine is sourced from PubChem (CID 82584026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).