N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline

C36H39N3 — CID 66796052

IUPACN-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
SMILESCc1ccccc1NCc1ccc2ccccc2c1-c1cccc(CNc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C36H39N3/c1-24(2)30-16-11-17-31(25(3)4)36(30)38-23-29-14-10-19-34(39-29)35-28(21-20-27-13-7-8-15-32(27)35)22-37-33-18-9-6-12-26(33)5/h6-21,24-25,37-38H,22-23H2,1-5H3
InChIKeyJMGISNBAFIGZIS-UHFFFAOYSA-N
MW513.73 g/mol
LogP9.68
Rot. Bonds9

About N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline

N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline (PubChem CID 66796052) has the molecular formula C36H39N3 and a molecular weight of 513.73 g/mol. Its IUPAC name is N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
PubChem CID66796052
Molecular FormulaC36H39N3
Molecular Weight513.73 g/mol
Exact Mass513.31
IUPAC NameN-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline
SMILESCc1ccccc1NCc1ccc2ccccc2c1-c1cccc(CNc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C36H39N3/c1-24(2)30-16-11-17-31(25(3)4)36(30)38-23-29-14-10-19-34(39-29)35-28(21-20-27-13-7-8-15-32(27)35)22-37-33-18-9-6-12-26(33)5/h6-21,24-25,37-38H,22-23H2,1-5H3
InChIKeyJMGISNBAFIGZIS-UHFFFAOYSA-N
XLogP9.68
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline (CID 66796052) is N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline is Cc1ccccc1NCc1ccc2ccccc2c1-c1cccc(CNc2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is JMGISNBAFIGZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3/c1-24(2)30-16-11-17-31(25(3)4)36(30)38-23-29-14-10-19-34(39-29)35-28(21-20-27-13-7-8-15-32(27)35)22-37-33-18-9-6-12-26(33)5/h6-21,24-25,37-38H,22-23H2,1-5H3.
What are the key properties of N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline?
N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 513.73 g/mol, XLogP of 9.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-[(2-methylanilino)methyl]naphthalen-1-yl]-2-pyridinyl]methyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 66796052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).