trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one

C21H25NO — CID 59412259

IUPACtrans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)CC(NCc2ccccc2)[C@@]1(C)c1ccccc1
InChIInChI=1S/C21H25NO/c1-16-13-19(23)14-20(22-15-17-9-5-3-6-10-17)21(16,2)18-11-7-4-8-12-18/h3-12,16,20,22H,13-15H2,1-2H3/t16-,20?,21-/m1/s1
InChIKeyPWCGURLDXQZXGC-PMYDAVCKSA-N
MW307.44 g/mol
LogP4.10
Rot. Bonds4

About trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one

trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one (PubChem CID 59412259) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one
PubChem CID59412259
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Nametrans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)CC(NCc2ccccc2)[C@@]1(C)c1ccccc1
InChIInChI=1S/C21H25NO/c1-16-13-19(23)14-20(22-15-17-9-5-3-6-10-17)21(16,2)18-11-7-4-8-12-18/h3-12,16,20,22H,13-15H2,1-2H3/t16-,20?,21-/m1/s1
InChIKeyPWCGURLDXQZXGC-PMYDAVCKSA-N
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one?
The IUPAC name of trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one (CID 59412259) is trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one.
What is the SMILES notation for trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one?
The canonical SMILES for trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one is C[C@@H]1CC(=O)CC(NCc2ccccc2)[C@@]1(C)c1ccccc1.
What is the InChIKey of trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one?
The InChIKey is PWCGURLDXQZXGC-PMYDAVCKSA-N. The full InChI is InChI=1S/C21H25NO/c1-16-13-19(23)14-20(22-15-17-9-5-3-6-10-17)21(16,2)18-11-7-4-8-12-18/h3-12,16,20,22H,13-15H2,1-2H3/t16-,20?,21-/m1/s1.
What are the key properties of trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one?
trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one has a molecular weight of 307.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4R,5R)-3-(benzylamino)-4,5-dimethyl-4-phenylcyclohexan-1-one is sourced from PubChem (CID 59412259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).