3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine

C26H29N3 — CID 66819594

IUPAC3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
SMILESNc1cccc(C2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C26H29N3/c27-24-13-7-12-23(25(24)28)20-16-21-14-15-22(17-20)29(21)26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,20-22,26H,14-17,27-28H2/t20?,21-,22+
InChIKeyQOHORVKUBJOVIC-FRIKZZABSA-N
MW383.54 g/mol
LogP5.35
Rot. Bonds4

About 3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine

3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine (PubChem CID 66819594) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
PubChem CID66819594
Molecular FormulaC26H29N3
Molecular Weight383.54 g/mol
Exact Mass383.24
IUPAC Name3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
SMILESNc1cccc(C2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C26H29N3/c27-24-13-7-12-23(25(24)28)20-16-21-14-15-22(17-20)29(21)26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,20-22,26H,14-17,27-28H2/t20?,21-,22+
InChIKeyQOHORVKUBJOVIC-FRIKZZABSA-N
XLogP5.35
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The IUPAC name of 3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine (CID 66819594) is 3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The canonical SMILES for 3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine is Nc1cccc(C2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2)c2ccccc2)c1N.
What is the InChIKey of 3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
The InChIKey is QOHORVKUBJOVIC-FRIKZZABSA-N. The full InChI is InChI=1S/C26H29N3/c27-24-13-7-12-23(25(24)28)20-16-21-14-15-22(17-20)29(21)26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,20-22,26H,14-17,27-28H2/t20?,21-,22+.
What are the key properties of 3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine?
3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine has a molecular weight of 383.54 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-benzhydryl-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine is sourced from PubChem (CID 66819594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).