acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine

C26H35FN2 — CID 70244067

IUPACacetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
SMILESCC#N.CCC(CCc1ccc(C2CCCC2F)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C24H32FN.C2H3N/c1-3-22(26(2)18-20-8-5-4-6-9-20)17-14-19-12-15-21(16-13-19)23-10-7-11-24(23)25;1-2-3/h4-6,8-9,12-13,15-16,22-24H,3,7,10-11,14,17-18H2,1-2H3;1H3
InChIKeyLIDXWHDVKPMUOP-UHFFFAOYSA-N
MW394.58 g/mol
LogP6.67
Rot. Bonds8

About acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine

acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine (PubChem CID 70244067) has the molecular formula C26H35FN2 and a molecular weight of 394.58 g/mol. Its IUPAC name is acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
PubChem CID70244067
Molecular FormulaC26H35FN2
Molecular Weight394.58 g/mol
Exact Mass394.28
IUPAC Nameacetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
SMILESCC#N.CCC(CCc1ccc(C2CCCC2F)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C24H32FN.C2H3N/c1-3-22(26(2)18-20-8-5-4-6-9-20)17-14-19-12-15-21(16-13-19)23-10-7-11-24(23)25;1-2-3/h4-6,8-9,12-13,15-16,22-24H,3,7,10-11,14,17-18H2,1-2H3;1H3
InChIKeyLIDXWHDVKPMUOP-UHFFFAOYSA-N
XLogP6.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine
CID 70243681
acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
CID 70241260
acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine
CID 70241384
acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70244193
acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70243217
acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241157
N-benzyl-1-[4-(2-fluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241233
acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70242722
N-benzyl-4-[4-(2-fluorocyclohexyl)phenyl]-N-propylbutan-2-amine
CID 70243837
acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70241896
acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243066
N-benzyl-N-ethyl-3-[4-(2-fluorocyclopentyl)phenyl]propan-1-amine
CID 70244066

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine?
The IUPAC name of acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine (CID 70244067) is acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine.
What is the SMILES notation for acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine?
The canonical SMILES for acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine is CC#N.CCC(CCc1ccc(C2CCCC2F)cc1)N(C)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine?
The InChIKey is LIDXWHDVKPMUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN.C2H3N/c1-3-22(26(2)18-20-8-5-4-6-9-20)17-14-19-12-15-21(16-13-19)23-10-7-11-24(23)25;1-2-3/h4-6,8-9,12-13,15-16,22-24H,3,7,10-11,14,17-18H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine?
acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine has a molecular weight of 394.58 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine is sourced from PubChem (CID 70244067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).