N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine

C27H28N2 — CID 122214707

IUPACN-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine
SMILESCc1ccc(-c2nc(NC(C)(C)C)c3ccccc3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N2/c1-18-10-14-20(15-11-18)24-22-8-6-7-9-23(22)26(29-27(3,4)5)28-25(24)21-16-12-19(2)13-17-21/h6-17H,1-5H3,(H,28,29)
InChIKeyZHQHCDUOIMOVRG-UHFFFAOYSA-N
MW380.54 g/mol
LogP7.40
Rot. Bonds3

About N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine

N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine (PubChem CID 122214707) has the molecular formula C27H28N2 and a molecular weight of 380.54 g/mol. Its IUPAC name is N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine
PubChem CID122214707
Molecular FormulaC27H28N2
Molecular Weight380.54 g/mol
Exact Mass380.23
IUPAC NameN-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine
SMILESCc1ccc(-c2nc(NC(C)(C)C)c3ccccc3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N2/c1-18-10-14-20(15-11-18)24-22-8-6-7-9-23(22)26(29-27(3,4)5)28-25(24)21-16-12-19(2)13-17-21/h6-17H,1-5H3,(H,28,29)
InChIKeyZHQHCDUOIMOVRG-UHFFFAOYSA-N
XLogP7.40
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine
CID 122214708
4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol
CID 136832517
9,10-bis(4-methylphenyl)anthracene;methane
CID 162058146
5-(tert-butylamino)-2,7-dimethylpyrrolo[3,4-c]isoquinoline-1,3-dione
CID 156773342
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
N-tert-butyl-4-chloro-3-phenylquinolin-2-amine
CID 72701186
9-methyl-10-(4-methylphenyl)anthracene
CID 159479529
1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline
CID 169227849
9-[3-methyl-5-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-10-(4-methylphenyl)anthracene
CID 58722434
3,6-bis[10-(4-methylphenyl)anthracen-9-yl]phenanthrene
CID 168838204
3-(4-methoxyphenyl)-4-(4-methylphenyl)isoquinoline
CID 122403203
9-methyl-10-[4-(4-methylphenyl)phenyl]phenanthrene
CID 159243819

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine?
The IUPAC name of N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine (CID 122214707) is N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine.
What is the SMILES notation for N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine?
The canonical SMILES for N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine is Cc1ccc(-c2nc(NC(C)(C)C)c3ccccc3c2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine?
The InChIKey is ZHQHCDUOIMOVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2/c1-18-10-14-20(15-11-18)24-22-8-6-7-9-23(22)26(29-27(3,4)5)28-25(24)21-16-12-19(2)13-17-21/h6-17H,1-5H3,(H,28,29).
What are the key properties of N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine?
N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine has a molecular weight of 380.54 g/mol, XLogP of 7.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine is sourced from PubChem (CID 122214707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).