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

C25H32Cl2N2 — CID 70241384

IUPACacetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine
SMILESCC#N.CCC(CCc1ccc(C2CC(Cl)C2Cl)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C23H29Cl2N.C2H3N/c1-3-20(26(2)16-18-7-5-4-6-8-18)14-11-17-9-12-19(13-10-17)21-15-22(24)23(21)25;1-2-3/h4-10,12-13,20-23H,3,11,14-16H2,1-2H3;1H3
InChIKeyVGTRGYASIXLBHX-UHFFFAOYSA-N
MW431.45 g/mol
LogP6.76
Rot. Bonds8

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

acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine (PubChem CID 70241384) has the molecular formula C25H32Cl2N2 and a molecular weight of 431.45 g/mol. Its IUPAC name is acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine
PubChem CID70241384
Molecular FormulaC25H32Cl2N2
Molecular Weight431.45 g/mol
Exact Mass430.19
IUPAC Nameacetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine
SMILESCC#N.CCC(CCc1ccc(C2CC(Cl)C2Cl)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C23H29Cl2N.C2H3N/c1-3-20(26(2)16-18-7-5-4-6-8-18)14-11-17-9-12-19(13-10-17)21-15-22(24)23(21)25;1-2-3/h4-10,12-13,20-23H,3,11,14-16H2,1-2H3;1H3
InChIKeyVGTRGYASIXLBHX-UHFFFAOYSA-N
XLogP6.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
CID 70241070
acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70239066
N-benzyl-4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241563
acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
CID 70244067
acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70238961
acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine
CID 70238788
acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
CID 70241260
acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70241896
acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241157
1-[4-(2-chlorocyclopropyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
CID 70242485
acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine
CID 70243681
acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243066

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine?
The IUPAC name of acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine (CID 70241384) is acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine.
What is the SMILES notation for acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine?
The canonical SMILES for acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine is CC#N.CCC(CCc1ccc(C2CC(Cl)C2Cl)cc1)N(C)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine?
The InChIKey is VGTRGYASIXLBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N.C2H3N/c1-3-20(26(2)16-18-7-5-4-6-8-18)14-11-17-9-12-19(13-10-17)21-15-22(24)23(21)25;1-2-3/h4-10,12-13,20-23H,3,11,14-16H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine?
acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine has a molecular weight of 431.45 g/mol, XLogP of 6.76, 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-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine is sourced from PubChem (CID 70241384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).