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

C28H38Cl2N2 — CID 70239066

IUPACacetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
SMILESCC#N.CCCN(CCc1ccccc1)C(CC)CCc1ccc(C2CC(Cl)C2Cl)cc1
InChIInChI=1S/C26H35Cl2N.C2H3N/c1-3-17-29(18-16-20-8-6-5-7-9-20)23(4-2)15-12-21-10-13-22(14-11-21)24-19-25(27)26(24)28;1-2-3/h5-11,13-14,23-26H,3-4,12,15-19H2,1-2H3;1H3
InChIKeyOJPLDDBZJRAJJD-UHFFFAOYSA-N
MW473.53 g/mol
LogP7.58
Rot. Bonds11

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

acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine (PubChem CID 70239066) has the molecular formula C28H38Cl2N2 and a molecular weight of 473.53 g/mol. Its IUPAC name is acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine.

Molecular Properties

Compound Nameacetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
PubChem CID70239066
Molecular FormulaC28H38Cl2N2
Molecular Weight473.53 g/mol
Exact Mass472.24
IUPAC Nameacetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
SMILESCC#N.CCCN(CCc1ccccc1)C(CC)CCc1ccc(C2CC(Cl)C2Cl)cc1
InChIInChI=1S/C26H35Cl2N.C2H3N/c1-3-17-29(18-16-20-8-6-5-7-9-20)23(4-2)15-12-21-10-13-22(14-11-21)24-19-25(27)26(24)28;1-2-3/h5-11,13-14,23-26H,3-4,12,15-19H2,1-2H3;1H3
InChIKeyOJPLDDBZJRAJJD-UHFFFAOYSA-N
XLogP7.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 57.58
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-ethyl-N-(2-phenylethyl)butan-2-amine
CID 70238788
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
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
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
N-benzyl-4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241563
acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70238921
acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242598
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine?
The IUPAC name of acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine (CID 70239066) is acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine.
What is the SMILES notation for acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine?
The canonical SMILES for acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine is CC#N.CCCN(CCc1ccccc1)C(CC)CCc1ccc(C2CC(Cl)C2Cl)cc1.
What is the InChIKey of acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine?
The InChIKey is OJPLDDBZJRAJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N.C2H3N/c1-3-17-29(18-16-20-8-6-5-7-9-20)23(4-2)15-12-21-10-13-22(14-11-21)24-19-25(27)26(24)28;1-2-3/h5-11,13-14,23-26H,3-4,12,15-19H2,1-2H3;1H3.
What are the key properties of acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine?
acetonitrile;1-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine has a molecular weight of 473.53 g/mol, XLogP of 7.58, 11 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-(2-phenylethyl)-N-propylpentan-3-amine is sourced from PubChem (CID 70239066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).