acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine

C27H36Cl2N2 — CID 70241070

IUPACacetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
SMILESCC#N.CCC(CCc1ccc(C2CC(Cl)C2Cl)cc1)N(CC)CCc1ccccc1
InChIInChI=1S/C25H33Cl2N.C2H3N/c1-3-22(28(4-2)17-16-19-8-6-5-7-9-19)15-12-20-10-13-21(14-11-20)23-18-24(26)25(23)27;1-2-3/h5-11,13-14,22-25H,3-4,12,15-18H2,1-2H3;1H3
InChIKeyGWFMAUYYEGEGBR-UHFFFAOYSA-N
MW459.51 g/mol
LogP7.19
Rot. Bonds10

About acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine

acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine (PubChem CID 70241070) has the molecular formula C27H36Cl2N2 and a molecular weight of 459.51 g/mol. Its IUPAC name is acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine.

Molecular Properties

Compound Nameacetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
PubChem CID70241070
Molecular FormulaC27H36Cl2N2
Molecular Weight459.51 g/mol
Exact Mass458.23
IUPAC Nameacetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
SMILESCC#N.CCC(CCc1ccc(C2CC(Cl)C2Cl)cc1)N(CC)CCc1ccccc1
InChIInChI=1S/C25H33Cl2N.C2H3N/c1-3-22(28(4-2)17-16-19-8-6-5-7-9-19)15-12-20-10-13-21(14-11-20)23-18-24(26)25(23)27;1-2-3/h5-11,13-14,22-25H,3-4,12,15-18H2,1-2H3;1H3
InChIKeyGWFMAUYYEGEGBR-UHFFFAOYSA-N
XLogP7.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 57.19
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-(2-phenylethyl)-N-propylpentan-3-amine
CID 70239066
acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine
CID 70238788
1-[4-(2-chlorocyclopropyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
CID 70242485
acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine
CID 70241384
acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70238961
acetonitrile;N-(2-phenylethyl)-N-propyl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70242722
N-benzyl-4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241563
acetonitrile;N-benzyl-1-[4-(2-fluorocyclohexyl)phenyl]-N-propylpentan-3-amine
CID 70243681
acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine
CID 70243107
acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242598
1-[4-(2-fluorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70241618
acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
CID 70244067

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine?
The IUPAC name of acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine (CID 70241070) is acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine.
What is the SMILES notation for acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine?
The canonical SMILES for acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine is CC#N.CCC(CCc1ccc(C2CC(Cl)C2Cl)cc1)N(CC)CCc1ccccc1.
What is the InChIKey of acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine?
The InChIKey is GWFMAUYYEGEGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N.C2H3N/c1-3-22(28(4-2)17-16-19-8-6-5-7-9-19)15-12-20-10-13-21(14-11-20)23-18-24(26)25(23)27;1-2-3/h5-11,13-14,22-25H,3-4,12,15-18H2,1-2H3;1H3.
What are the key properties of acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine?
acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine has a molecular weight of 459.51 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine is sourced from PubChem (CID 70241070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).