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

C27H28N2O2 — CID 122214708

IUPACN-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine
SMILESCOc1ccc(-c2nc(NC(C)(C)C)c3ccccc3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28N2O2/c1-27(2,3)29-26-23-9-7-6-8-22(23)24(18-10-14-20(30-4)15-11-18)25(28-26)19-12-16-21(31-5)17-13-19/h6-17H,1-5H3,(H,28,29)
InChIKeyDADAMHQYUGZNIB-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.80
Rot. Bonds5

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

N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine (PubChem CID 122214708) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine
PubChem CID122214708
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC NameN-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine
SMILESCOc1ccc(-c2nc(NC(C)(C)C)c3ccccc3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28N2O2/c1-27(2,3)29-26-23-9-7-6-8-22(23)24(18-10-14-20(30-4)15-11-18)25(28-26)19-12-16-21(31-5)17-13-19/h6-17H,1-5H3,(H,28,29)
InChIKeyDADAMHQYUGZNIB-UHFFFAOYSA-N
XLogP6.80
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine
CID 122214707
3-(4-methoxyphenyl)-4-(4-methylphenyl)isoquinoline
CID 122403203
9-(4-methoxyphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 122370617
1-chloro-7-methoxy-3,4-bis(4-methoxyphenyl)isoquinoline
CID 101082516
2,3-bis(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 95560580
2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol
CID 135426072
3,4-bis(4-methoxyphenyl)-7-methylisoquinolin-1-amine
CID 177422470
[4-[2-hydrazinyl-5,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-5,6-bis(4-methoxyphenyl)pyrimidin-2-yl]hydrazine
CID 4062729
3-(4-methoxyphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine
CID 59081570
9-(2-methoxyphenyl)-10-(4-methoxyphenyl)anthracene
CID 11523963
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
5-methoxy-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine
CID 177413638

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine?
The IUPAC name of N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine (CID 122214708) is N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine.
What is the SMILES notation for N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine?
The canonical SMILES for N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine is COc1ccc(-c2nc(NC(C)(C)C)c3ccccc3c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine?
The InChIKey is DADAMHQYUGZNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-27(2,3)29-26-23-9-7-6-8-22(23)24(18-10-14-20(30-4)15-11-18)25(28-26)19-12-16-21(31-5)17-13-19/h6-17H,1-5H3,(H,28,29).
What are the key properties of N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine?
N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine has a molecular weight of 412.53 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine is sourced from PubChem (CID 122214708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).