(3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine

C25H28N2O — CID 11538007

IUPAC(3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine
SMILESNc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIInChI=1S/C25H28N2O/c26-22-13-11-19(12-14-22)17-27-23-15-16-24(28-18-23)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23-25,27H,15-18,26H2/t23-,24-/m1/s1
InChIKeyVTGWHEQVLMWYAW-DNQXCXABSA-N
MW372.51 g/mol
LogP4.74
Rot. Bonds6

About (3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine

(3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine (PubChem CID 11538007) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is (3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine.

Molecular Properties

Compound Name(3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine
PubChem CID11538007
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name(3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine
SMILESNc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIInChI=1S/C25H28N2O/c26-22-13-11-19(12-14-22)17-27-23-15-16-24(28-18-23)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23-25,27H,15-18,26H2/t23-,24-/m1/s1
InChIKeyVTGWHEQVLMWYAW-DNQXCXABSA-N
XLogP4.74
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine?
The IUPAC name of (3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine (CID 11538007) is (3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine.
What is the SMILES notation for (3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine?
The canonical SMILES for (3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine is Nc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1.
What is the InChIKey of (3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine?
The InChIKey is VTGWHEQVLMWYAW-DNQXCXABSA-N. The full InChI is InChI=1S/C25H28N2O/c26-22-13-11-19(12-14-22)17-27-23-15-16-24(28-18-23)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23-25,27H,15-18,26H2/t23-,24-/m1/s1.
What are the key properties of (3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine?
(3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine has a molecular weight of 372.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-[(4-aminophenyl)methyl]-6-benzhydryloxan-3-amine is sourced from PubChem (CID 11538007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).