ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile

C25H34N2 — CID 145394880

IUPACethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile
SMILESC=C.CC.CC1(CC#N)CCC(Nc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C21H24N2.C2H6.C2H4/c1-21(15-16-22)13-11-20(12-14-21)23-19-9-7-18(8-10-19)17-5-3-2-4-6-17;2*1-2/h2-10,20,23H,11-15H2,1H3;1-2H3;1-2H2
InChIKeyFSGAKKQYLIKDNM-UHFFFAOYSA-N
MW362.56 g/mol
LogP7.46
Rot. Bonds4

About ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile

ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile (PubChem CID 145394880) has the molecular formula C25H34N2 and a molecular weight of 362.56 g/mol. Its IUPAC name is ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile.

Molecular Properties

Compound Nameethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile
PubChem CID145394880
Molecular FormulaC25H34N2
Molecular Weight362.56 g/mol
Exact Mass362.27
IUPAC Nameethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile
SMILESC=C.CC.CC1(CC#N)CCC(Nc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C21H24N2.C2H6.C2H4/c1-21(15-16-22)13-11-20(12-14-21)23-19-9-7-18(8-10-19)17-5-3-2-4-6-17;2*1-2/h2-10,20,23H,11-15H2,1H3;1-2H3;1-2H2
InChIKeyFSGAKKQYLIKDNM-UHFFFAOYSA-N
XLogP7.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-phenylaniline
CID 83702708
2-[1-[(4-phenylanilino)methyl]cyclopropyl]acetonitrile
CID 65497530
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile
CID 145395121
2-[1-[(4-benzylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
CID 145395264
2-(4-benzylimino-1-methylcyclohexyl)acetonitrile
CID 145394699
N-cyclopropylaniline;hydrochloride
CID 44717153
ethane;2-[4-methyl-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
CID 145395051
N-(3,3-difluorocyclopentyl)aniline
CID 170406665
N-(2,6-dimethylcyclohexyl)-4-phenylaniline
CID 43716849
benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
CID 168608705
N-(2-methylcyclohexyl)-4-phenylaniline
CID 43716847

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile?
The IUPAC name of ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile (CID 145394880) is ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile.
What is the SMILES notation for ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile?
The canonical SMILES for ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile is C=C.CC.CC1(CC#N)CCC(Nc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile?
The InChIKey is FSGAKKQYLIKDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2.C2H6.C2H4/c1-21(15-16-22)13-11-20(12-14-21)23-19-9-7-18(8-10-19)17-5-3-2-4-6-17;2*1-2/h2-10,20,23H,11-15H2,1H3;1-2H3;1-2H2.
What are the key properties of ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile?
ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile has a molecular weight of 362.56 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile is sourced from PubChem (CID 145394880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).