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

C26H34Cl2N2 — CID 70238788

IUPACacetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine
SMILESCC#N.CCN(CCc1ccccc1)C(C)CCc1ccc(C2CC(Cl)C2Cl)cc1
InChIInChI=1S/C24H31Cl2N.C2H3N/c1-3-27(16-15-19-7-5-4-6-8-19)18(2)9-10-20-11-13-21(14-12-20)22-17-23(25)24(22)26;1-2-3/h4-8,11-14,18,22-24H,3,9-10,15-17H2,1-2H3;1H3
InChIKeyWFAPWCVHSMYIGV-UHFFFAOYSA-N
MW445.48 g/mol
LogP6.80
Rot. Bonds9

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

acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine (PubChem CID 70238788) has the molecular formula C26H34Cl2N2 and a molecular weight of 445.48 g/mol. Its IUPAC name is acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine.

Molecular Properties

Compound Nameacetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine
PubChem CID70238788
Molecular FormulaC26H34Cl2N2
Molecular Weight445.48 g/mol
Exact Mass444.21
IUPAC Nameacetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine
SMILESCC#N.CCN(CCc1ccccc1)C(C)CCc1ccc(C2CC(Cl)C2Cl)cc1
InChIInChI=1S/C24H31Cl2N.C2H3N/c1-3-27(16-15-19-7-5-4-6-8-19)18(2)9-10-20-11-13-21(14-12-20)22-17-23(25)24(22)26;1-2-3/h4-8,11-14,18,22-24H,3,9-10,15-17H2,1-2H3;1H3
InChIKeyWFAPWCVHSMYIGV-UHFFFAOYSA-N
XLogP6.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 56.80
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;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70238961
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
1-[4-(2-chlorocyclopropyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
CID 70242485
N-benzyl-4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241563
acetonitrile;N-(2-phenylethyl)-N-propyl-4-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]butan-2-amine
CID 70243107
4-[4-(2-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70238912
acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243066
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040
3-N-ethyl-3-N-(2-phenylethyl)butane-1,3-diamine
CID 54855366
N,N-diethyl-4-phenylbutan-2-amine
CID 567866

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine?
The IUPAC name of acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine (CID 70238788) is acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine.
What is the SMILES notation for acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine?
The canonical SMILES for acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine is CC#N.CCN(CCc1ccccc1)C(C)CCc1ccc(C2CC(Cl)C2Cl)cc1.
What is the InChIKey of acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine?
The InChIKey is WFAPWCVHSMYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N.C2H3N/c1-3-27(16-15-19-7-5-4-6-8-19)18(2)9-10-20-11-13-21(14-12-20)22-17-23(25)24(22)26;1-2-3/h4-8,11-14,18,22-24H,3,9-10,15-17H2,1-2H3;1H3.
What are the key properties of acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine?
acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine has a molecular weight of 445.48 g/mol, XLogP of 6.80, 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-ethyl-N-(2-phenylethyl)butan-2-amine is sourced from PubChem (CID 70238788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).