3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine

C42H52N2 — CID 11548788

IUPAC3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESCNc1c(-c2ccc(C(C)(C)C)cc2)cc2c(c1-c1c3c(cc(-c4ccc(C(C)(C)C)cc4)c1NC)CCCC3)CCCC2
InChIInChI=1S/C42H52N2/c1-41(2,3)31-21-17-27(18-22-31)35-25-29-13-9-11-15-33(29)37(39(35)43-7)38-34-16-12-10-14-30(34)26-36(40(38)44-8)28-19-23-32(24-20-28)42(4,5)6/h17-26,43-44H,9-16H2,1-8H3
InChIKeyYRMNMLJRYQVFKS-UHFFFAOYSA-N
MW584.89 g/mol
LogP11.12
Rot. Bonds5

About 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine

3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine (PubChem CID 11548788) has the molecular formula C42H52N2 and a molecular weight of 584.89 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
PubChem CID11548788
Molecular FormulaC42H52N2
Molecular Weight584.89 g/mol
Exact Mass584.41
IUPAC Name3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESCNc1c(-c2ccc(C(C)(C)C)cc2)cc2c(c1-c1c3c(cc(-c4ccc(C(C)(C)C)cc4)c1NC)CCCC3)CCCC2
InChIInChI=1S/C42H52N2/c1-41(2,3)31-21-17-27(18-22-31)35-25-29-13-9-11-15-33(29)37(39(35)43-7)38-34-16-12-10-14-30(34)26-36(40(38)44-8)28-19-23-32(24-20-28)42(4,5)6/h17-26,43-44H,9-16H2,1-8H3
InChIKeyYRMNMLJRYQVFKS-UHFFFAOYSA-N
XLogP11.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine (CID 11548788) is 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine is CNc1c(-c2ccc(C(C)(C)C)cc2)cc2c(c1-c1c3c(cc(-c4ccc(C(C)(C)C)cc4)c1NC)CCCC3)CCCC2.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine?
The InChIKey is YRMNMLJRYQVFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2/c1-41(2,3)31-21-17-27(18-22-31)35-25-29-13-9-11-15-33(29)37(39(35)43-7)38-34-16-12-10-14-30(34)26-36(40(38)44-8)28-19-23-32(24-20-28)42(4,5)6/h17-26,43-44H,9-16H2,1-8H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine?
3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine has a molecular weight of 584.89 g/mol, XLogP of 11.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-(methylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 11548788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).