acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine

C27H36Cl2N2 — CID 70238961

IUPACacetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
SMILESCC#N.CC(C)N(CCc1ccccc1)C(C)CCc1ccc(C2CC(Cl)C2Cl)cc1
InChIInChI=1S/C25H33Cl2N.C2H3N/c1-18(2)28(16-15-20-7-5-4-6-8-20)19(3)9-10-21-11-13-22(14-12-21)23-17-24(26)25(23)27;1-2-3/h4-8,11-14,18-19,23-25H,9-10,15-17H2,1-3H3;1H3
InChIKeyXJOHIUKMENVWRG-UHFFFAOYSA-N
MW459.51 g/mol
LogP7.19
Rot. Bonds9

About acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine

acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine (PubChem CID 70238961) has the molecular formula C27H36Cl2N2 and a molecular weight of 459.51 g/mol. Its IUPAC name is acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine.

Molecular Properties

Compound Nameacetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
PubChem CID70238961
Molecular FormulaC27H36Cl2N2
Molecular Weight459.51 g/mol
Exact Mass458.23
IUPAC Nameacetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
SMILESCC#N.CC(C)N(CCc1ccccc1)C(C)CCc1ccc(C2CC(Cl)C2Cl)cc1
InChIInChI=1S/C25H33Cl2N.C2H3N/c1-18(2)28(16-15-20-7-5-4-6-8-20)19(3)9-10-21-11-13-22(14-12-21)23-17-24(26)25(23)27;1-2-3/h4-8,11-14,18-19,23-25H,9-10,15-17H2,1-3H3;1H3
InChIKeyXJOHIUKMENVWRG-UHFFFAOYSA-N
XLogP7.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine
CID 70238788
4-[4-(2-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70238912
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
acetonitrile;N-benzyl-1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylpentan-3-amine
CID 70241384
N-benzyl-4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241563
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243066
N-(2-phenylethyl)-N-propan-2-yl-4-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
CID 70241839
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;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70241659

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?
The IUPAC name of acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine (CID 70238961) is acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine.
What is the SMILES notation for acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?
The canonical SMILES for acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine is CC#N.CC(C)N(CCc1ccccc1)C(C)CCc1ccc(C2CC(Cl)C2Cl)cc1.
What is the InChIKey of acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?
The InChIKey is XJOHIUKMENVWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N.C2H3N/c1-18(2)28(16-15-20-7-5-4-6-8-20)19(3)9-10-21-11-13-22(14-12-21)23-17-24(26)25(23)27;1-2-3/h4-8,11-14,18-19,23-25H,9-10,15-17H2,1-3H3;1H3.
What are the key properties of acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?
acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine has a molecular weight of 459.51 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 70238961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).