(3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine

C29H29NO — CID 52951851

IUPAC(3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine
SMILESc1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccc4ccccc34)CO2)cc1
InChIInChI=1S/C29H29NO/c1-3-11-23(12-4-1)29(24-13-5-2-6-14-24)28-19-18-26(21-31-28)30-20-25-16-9-15-22-10-7-8-17-27(22)25/h1-17,26,28-30H,18-21H2/t26-,28-/m0/s1
InChIKeySKJSLEZNZRJKOD-XCZPVHLTSA-N
MW407.56 g/mol
LogP6.31
Rot. Bonds6

About (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine

(3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine (PubChem CID 52951851) has the molecular formula C29H29NO and a molecular weight of 407.56 g/mol. Its IUPAC name is (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine.

Molecular Properties

Compound Name(3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine
PubChem CID52951851
Molecular FormulaC29H29NO
Molecular Weight407.56 g/mol
Exact Mass407.22
IUPAC Name(3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine
SMILESc1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccc4ccccc34)CO2)cc1
InChIInChI=1S/C29H29NO/c1-3-11-23(12-4-1)29(24-13-5-2-6-14-24)28-19-18-26(21-31-28)30-20-25-16-9-15-22-10-7-8-17-27(22)25/h1-17,26,28-30H,18-21H2/t26-,28-/m0/s1
InChIKeySKJSLEZNZRJKOD-XCZPVHLTSA-N
XLogP6.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine?
The IUPAC name of (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine (CID 52951851) is (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine.
What is the SMILES notation for (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine?
The canonical SMILES for (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine is c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccc4ccccc34)CO2)cc1.
What is the InChIKey of (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine?
The InChIKey is SKJSLEZNZRJKOD-XCZPVHLTSA-N. The full InChI is InChI=1S/C29H29NO/c1-3-11-23(12-4-1)29(24-13-5-2-6-14-24)28-19-18-26(21-31-28)30-20-25-16-9-15-22-10-7-8-17-27(22)25/h1-17,26,28-30H,18-21H2/t26-,28-/m0/s1.
What are the key properties of (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine?
(3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine has a molecular weight of 407.56 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-benzhydryl-N-(naphthalen-1-ylmethyl)oxan-3-amine is sourced from PubChem (CID 52951851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).