N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine

C33H39N3 — CID 162676399

IUPACN-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine
SMILESCc1c(CNCc2ccccc2)c(C)c(CNCc2ccccc2)c(C)c1CNCc1ccccc1
InChIInChI=1S/C33H39N3/c1-25-31(22-34-19-28-13-7-4-8-14-28)26(2)33(24-36-21-30-17-11-6-12-18-30)27(3)32(25)23-35-20-29-15-9-5-10-16-29/h4-18,34-36H,19-24H2,1-3H3
InChIKeyGKDOCWRZKTVGDN-UHFFFAOYSA-N
MW477.70 g/mol
LogP6.48
Rot. Bonds12

About N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine

N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine (PubChem CID 162676399) has the molecular formula C33H39N3 and a molecular weight of 477.70 g/mol. Its IUPAC name is N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine
PubChem CID162676399
Molecular FormulaC33H39N3
Molecular Weight477.70 g/mol
Exact Mass477.31
IUPAC NameN-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine
SMILESCc1c(CNCc2ccccc2)c(C)c(CNCc2ccccc2)c(C)c1CNCc1ccccc1
InChIInChI=1S/C33H39N3/c1-25-31(22-34-19-28-13-7-4-8-14-28)26(2)33(24-36-21-30-17-11-6-12-18-30)27(3)32(25)23-35-20-29-15-9-5-10-16-29/h4-18,34-36H,19-24H2,1-3H3
InChIKeyGKDOCWRZKTVGDN-UHFFFAOYSA-N
XLogP6.48
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine (CID 162676399) is N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine is Cc1c(CNCc2ccccc2)c(C)c(CNCc2ccccc2)c(C)c1CNCc1ccccc1.
What is the InChIKey of N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine?
The InChIKey is GKDOCWRZKTVGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3/c1-25-31(22-34-19-28-13-7-4-8-14-28)26(2)33(24-36-21-30-17-11-6-12-18-30)27(3)32(25)23-35-20-29-15-9-5-10-16-29/h4-18,34-36H,19-24H2,1-3H3.
What are the key properties of N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine?
N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine has a molecular weight of 477.70 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 162676399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).