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

C32H44Cl2N2 — CID 70241812

IUPACacetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
SMILESCC#N.CCCN(CCCc1c(C2(Cl)CCCC2)cccc1C1(Cl)CCCC1)CCc1ccccc1
InChIInChI=1S/C30H41Cl2N.C2H3N/c1-2-22-33(24-17-25-12-4-3-5-13-25)23-11-14-26-27(29(31)18-6-7-19-29)15-10-16-28(26)30(32)20-8-9-21-30;1-2-3/h3-5,10,12-13,15-16H,2,6-9,11,14,17-24H2,1H3;1H3
InChIKeyBTMLXYVFPSXWIA-UHFFFAOYSA-N
MW527.62 g/mol
LogP9.12
Rot. Bonds11

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

acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine (PubChem CID 70241812) has the molecular formula C32H44Cl2N2 and a molecular weight of 527.62 g/mol. Its IUPAC name is acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
PubChem CID70241812
Molecular FormulaC32H44Cl2N2
Molecular Weight527.62 g/mol
Exact Mass526.29
IUPAC Nameacetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
SMILESCC#N.CCCN(CCCc1c(C2(Cl)CCCC2)cccc1C1(Cl)CCCC1)CCc1ccccc1
InChIInChI=1S/C30H41Cl2N.C2H3N/c1-2-22-33(24-17-25-12-4-3-5-13-25)23-11-14-26-27(29(31)18-6-7-19-29)15-10-16-28(26)30(32)20-8-9-21-30;1-2-3/h3-5,10,12-13,15-16H,2,6-9,11,14,17-24H2,1H3;1H3
InChIKeyBTMLXYVFPSXWIA-UHFFFAOYSA-N
XLogP9.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
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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Related Compounds

acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243203
acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70238921
acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241353
acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241698
acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70241659
N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70243102
4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70243099
acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242835
acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243785
2-[2-phenylethyl(propyl)amino]acetonitrile
CID 55206924
N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243808
15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The IUPAC name of acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine (CID 70241812) is acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine.
What is the SMILES notation for acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The canonical SMILES for acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine is CC#N.CCCN(CCCc1c(C2(Cl)CCCC2)cccc1C1(Cl)CCCC1)CCc1ccccc1.
What is the InChIKey of acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The InChIKey is BTMLXYVFPSXWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41Cl2N.C2H3N/c1-2-22-33(24-17-25-12-4-3-5-13-25)23-11-14-26-27(29(31)18-6-7-19-29)15-10-16-28(26)30(32)20-8-9-21-30;1-2-3/h3-5,10,12-13,15-16H,2,6-9,11,14,17-24H2,1H3;1H3.
What are the key properties of acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine has a molecular weight of 527.62 g/mol, XLogP of 9.12, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine is sourced from PubChem (CID 70241812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).