(5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine

C28H32N2 — CID 90969145

IUPAC(5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCC(C)c1ccc(N2CC3C(N(Cc4ccccc4)Cc4ccccc4)[C@H]3C2)cc1
InChIInChI=1S/C28H32N2/c1-21(2)24-13-15-25(16-14-24)29-19-26-27(20-29)28(26)30(17-22-9-5-3-6-10-22)18-23-11-7-4-8-12-23/h3-16,21,26-28H,17-20H2,1-2H3/t26-,27?,28?/m0/s1
InChIKeyJJKASAQPXFENSN-XWYKLZMASA-N
MW396.58 g/mol
LogP5.95
Rot. Bonds7

About (5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine

(5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 90969145) has the molecular formula C28H32N2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name(5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID90969145
Molecular FormulaC28H32N2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name(5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCC(C)c1ccc(N2CC3C(N(Cc4ccccc4)Cc4ccccc4)[C@H]3C2)cc1
InChIInChI=1S/C28H32N2/c1-21(2)24-13-15-25(16-14-24)29-19-26-27(20-29)28(26)30(17-22-9-5-3-6-10-22)18-23-11-7-4-8-12-23/h3-16,21,26-28H,17-20H2,1-2H3/t26-,27?,28?/m0/s1
InChIKeyJJKASAQPXFENSN-XWYKLZMASA-N
XLogP5.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of (5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 90969145) is (5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for (5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for (5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine is CC(C)c1ccc(N2CC3C(N(Cc4ccccc4)Cc4ccccc4)[C@H]3C2)cc1.
What is the InChIKey of (5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is JJKASAQPXFENSN-XWYKLZMASA-N. The full InChI is InChI=1S/C28H32N2/c1-21(2)24-13-15-25(16-14-24)29-19-26-27(20-29)28(26)30(17-22-9-5-3-6-10-22)18-23-11-7-4-8-12-23/h3-16,21,26-28H,17-20H2,1-2H3/t26-,27?,28?/m0/s1.
What are the key properties of (5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
(5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 396.58 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N,N-dibenzyl-3-(4-propan-2-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 90969145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).