2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine

C27H30N2 — CID 57048052

IUPAC2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine
SMILESCc1ccccc1N(C)C1C2CCN(C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2/c1-20-11-9-10-16-24(20)28(2)26-23-17-18-29(19-23)27(26)25(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-16,23,25-27H,17-19H2,1-2H3
InChIKeyWXFRKWCYOPGCHR-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.34
Rot. Bonds5

About 2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine

2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine (PubChem CID 57048052) has the molecular formula C27H30N2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine
PubChem CID57048052
Molecular FormulaC27H30N2
Molecular Weight382.55 g/mol
Exact Mass382.24
IUPAC Name2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine
SMILESCc1ccccc1N(C)C1C2CCN(C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2/c1-20-11-9-10-16-24(20)28(2)26-23-17-18-29(19-23)27(26)25(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-16,23,25-27H,17-19H2,1-2H3
InChIKeyWXFRKWCYOPGCHR-UHFFFAOYSA-N
XLogP5.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine?
The IUPAC name of 2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine (CID 57048052) is 2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine?
The canonical SMILES for 2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine is Cc1ccccc1N(C)C1C2CCN(C2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine?
The InChIKey is WXFRKWCYOPGCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2/c1-20-11-9-10-16-24(20)28(2)26-23-17-18-29(19-23)27(26)25(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-16,23,25-27H,17-19H2,1-2H3.
What are the key properties of 2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine?
2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine has a molecular weight of 382.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-methyl-N-(2-methylphenyl)-1-azabicyclo[2.2.1]heptan-3-amine is sourced from PubChem (CID 57048052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).