acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine

C32H44Cl2N2 — CID 70238921

IUPACacetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
SMILESCC#N.CCCN(CCc1ccccc1)C(CC)CCc1c(C2(Cl)CCC2)cccc1C1(Cl)CCC1
InChIInChI=1S/C30H41Cl2N.C2H3N/c1-3-22-33(23-17-24-11-6-5-7-12-24)25(4-2)15-16-26-27(29(31)18-9-19-29)13-8-14-28(26)30(32)20-10-21-30;1-2-3/h5-8,11-14,25H,3-4,9-10,15-23H2,1-2H3;1H3
InChIKeyAHOCBKPBUQQEGP-UHFFFAOYSA-N
MW527.62 g/mol
LogP9.12
Rot. Bonds12

About acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine

acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine (PubChem CID 70238921) has the molecular formula C32H44Cl2N2 and a molecular weight of 527.62 g/mol. Its IUPAC name is acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine.

Molecular Properties

Compound Nameacetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
PubChem CID70238921
Molecular FormulaC32H44Cl2N2
Molecular Weight527.62 g/mol
Exact Mass526.29
IUPAC Nameacetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
SMILESCC#N.CCCN(CCc1ccccc1)C(CC)CCc1c(C2(Cl)CCC2)cccc1C1(Cl)CCC1
InChIInChI=1S/C30H41Cl2N.C2H3N/c1-3-22-33(23-17-24-11-6-5-7-12-24)25(4-2)15-16-26-27(29(31)18-9-19-29)13-8-14-28(26)30(32)20-10-21-30;1-2-3/h5-8,11-14,25H,3-4,9-10,15-23H2,1-2H3;1H3
InChIKeyAHOCBKPBUQQEGP-UHFFFAOYSA-N
XLogP9.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine?
The IUPAC name of acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine (CID 70238921) is acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine.
What is the SMILES notation for acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine?
The canonical SMILES for acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine is CC#N.CCCN(CCc1ccccc1)C(CC)CCc1c(C2(Cl)CCC2)cccc1C1(Cl)CCC1.
What is the InChIKey of acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine?
The InChIKey is AHOCBKPBUQQEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41Cl2N.C2H3N/c1-3-22-33(23-17-24-11-6-5-7-12-24)25(4-2)15-16-26-27(29(31)18-9-19-29)13-8-14-28(26)30(32)20-10-21-30;1-2-3/h5-8,11-14,25H,3-4,9-10,15-23H2,1-2H3;1H3.
What are the key properties of acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine?
acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine has a molecular weight of 527.62 g/mol, XLogP of 9.12, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine is sourced from PubChem (CID 70238921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).