2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile

C28H30N2 — CID 70303221

IUPAC2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile
SMILESN#CC(c1ccccc1)(c1ccccc1)[C@H]1CCC[C@@H](NCCc2ccccc2)C1
InChIInChI=1S/C28H30N2/c29-22-28(24-13-6-2-7-14-24,25-15-8-3-9-16-25)26-17-10-18-27(21-26)30-20-19-23-11-4-1-5-12-23/h1-9,11-16,26-27,30H,10,17-21H2/t26-,27+/m0/s1
InChIKeyDEPFMYXNVFOFLN-RRPNLBNLSA-N
MW394.56 g/mol
LogP5.89
Rot. Bonds7

About 2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile

2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile (PubChem CID 70303221) has the molecular formula C28H30N2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile
PubChem CID70303221
Molecular FormulaC28H30N2
Molecular Weight394.56 g/mol
Exact Mass394.24
IUPAC Name2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile
SMILESN#CC(c1ccccc1)(c1ccccc1)[C@H]1CCC[C@@H](NCCc2ccccc2)C1
InChIInChI=1S/C28H30N2/c29-22-28(24-13-6-2-7-14-24,25-15-8-3-9-16-25)26-17-10-18-27(21-26)30-20-19-23-11-4-1-5-12-23/h1-9,11-16,26-27,30H,10,17-21H2/t26-,27+/m0/s1
InChIKeyDEPFMYXNVFOFLN-RRPNLBNLSA-N
XLogP5.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[benzyl(methyl)amino]cyclohexyl]-2,2-diphenylacetonitrile
CID 70302737
3-cyclopropyl-N-(2-phenylethyl)cyclohexan-1-amine
CID 64595027
1-N-(2-phenylethyl)cyclohexane-1,3-diamine
CID 79459302
2,2-diphenyl-2-[3-(4-phenylbutylamino)cyclohexyl]acetamide
CID 70303123
N-(2-phenylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 43222656
2-(3-hydroxycyclopentyl)-2,2-diphenylacetonitrile
CID 70880451
2-[(1R,3S)-3-hydroxycyclopentyl]-2,2-diphenylacetonitrile
CID 68601434
3-ethyl-N-(2-phenylethyl)cyclopentan-1-amine
CID 64500794
N-(3-phenylpropyl)cyclododecanamine
CID 83958228
2,2-diphenyl-2-piperidin-4-ylacetonitrile
CID 21271128
2,2-diphenyl-2-[3-(4-phenylbutylamino)cyclopentyl]acetamide
CID 70304083
N-(2-phenylethyl)oxan-4-amine;hydrochloride
CID 71299312

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile?
The IUPAC name of 2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile (CID 70303221) is 2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile.
What is the SMILES notation for 2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile?
The canonical SMILES for 2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile is N#CC(c1ccccc1)(c1ccccc1)[C@H]1CCC[C@@H](NCCc2ccccc2)C1.
What is the InChIKey of 2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile?
The InChIKey is DEPFMYXNVFOFLN-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H30N2/c29-22-28(24-13-6-2-7-14-24,25-15-8-3-9-16-25)26-17-10-18-27(21-26)30-20-19-23-11-4-1-5-12-23/h1-9,11-16,26-27,30H,10,17-21H2/t26-,27+/m0/s1.
What are the key properties of 2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile?
2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile has a molecular weight of 394.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-2-[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]acetonitrile is sourced from PubChem (CID 70303221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).