acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine

C29H41FN2 — CID 70243681

IUPACacetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine
SMILESCC#N.CCCN(Cc1ccccc1)C(CC)CCc1ccc(C2CCCCC2F)cc1
InChIInChI=1S/C27H38FN.C2H3N/c1-3-20-29(21-23-10-6-5-7-11-23)25(4-2)19-16-22-14-17-24(18-15-22)26-12-8-9-13-27(26)28;1-2-3/h5-7,10-11,14-15,17-18,25-27H,3-4,8-9,12-13,16,19-21H2,1-2H3;1H3
InChIKeyOEJPJUIRSUHRTG-UHFFFAOYSA-N
MW436.66 g/mol
LogP7.84
Rot. Bonds10

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

acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine (PubChem CID 70243681) has the molecular formula C29H41FN2 and a molecular weight of 436.66 g/mol. Its IUPAC name is acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine
PubChem CID70243681
Molecular FormulaC29H41FN2
Molecular Weight436.66 g/mol
Exact Mass436.33
IUPAC Nameacetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine
SMILESCC#N.CCCN(Cc1ccccc1)C(CC)CCc1ccc(C2CCCCC2F)cc1
InChIInChI=1S/C27H38FN.C2H3N/c1-3-20-29(21-23-10-6-5-7-11-23)25(4-2)19-16-22-14-17-24(18-15-22)26-12-8-9-13-27(26)28;1-2-3/h5-7,10-11,14-15,17-18,25-27H,3-4,8-9,12-13,16,19-21H2,1-2H3;1H3
InChIKeyOEJPJUIRSUHRTG-UHFFFAOYSA-N
XLogP7.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
CID 70244067
N-benzyl-4-[4-(2-fluorocyclohexyl)phenyl]-N-propylbutan-2-amine
CID 70243837
acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70242722
acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70243217
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040
acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70239066
N-benzyl-1-[4-(2-fluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241233
N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-propylbutan-2-amine
CID 70238656
acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
CID 70241260
acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine
CID 70243107
acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70244193
acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
CID 70241070

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine?
The IUPAC name of acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine (CID 70243681) is acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine.
What is the SMILES notation for acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine?
The canonical SMILES for acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine is CC#N.CCCN(Cc1ccccc1)C(CC)CCc1ccc(C2CCCCC2F)cc1.
What is the InChIKey of acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine?
The InChIKey is OEJPJUIRSUHRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN.C2H3N/c1-3-20-29(21-23-10-6-5-7-11-23)25(4-2)19-16-22-14-17-24(18-15-22)26-12-8-9-13-27(26)28;1-2-3/h5-7,10-11,14-15,17-18,25-27H,3-4,8-9,12-13,16,19-21H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine?
acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine has a molecular weight of 436.66 g/mol, XLogP of 7.84, 10 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-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine is sourced from PubChem (CID 70243681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).