acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine

C27H34Cl2N2 — CID 70241698

IUPACacetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
SMILESCC#N.CC(C)N(CCCc1c(C2(Cl)CC2)cccc1C1(Cl)CC1)Cc1ccccc1
InChIInChI=1S/C25H31Cl2N.C2H3N/c1-19(2)28(18-20-8-4-3-5-9-20)17-7-10-21-22(24(26)13-14-24)11-6-12-23(21)25(27)15-16-25;1-2-3/h3-6,8-9,11-12,19H,7,10,13-18H2,1-2H3;1H3
InChIKeyDNYZVAAIOAGVSP-UHFFFAOYSA-N
MW457.49 g/mol
LogP7.52
Rot. Bonds9

About acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine

acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine (PubChem CID 70241698) has the molecular formula C27H34Cl2N2 and a molecular weight of 457.49 g/mol. Its IUPAC name is acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
PubChem CID70241698
Molecular FormulaC27H34Cl2N2
Molecular Weight457.49 g/mol
Exact Mass456.21
IUPAC Nameacetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
SMILESCC#N.CC(C)N(CCCc1c(C2(Cl)CC2)cccc1C1(Cl)CC1)Cc1ccccc1
InChIInChI=1S/C25H31Cl2N.C2H3N/c1-19(2)28(18-20-8-4-3-5-9-20)17-7-10-21-22(24(26)13-14-24)11-6-12-23(21)25(27)15-16-25;1-2-3/h3-6,8-9,11-12,19H,7,10,13-18H2,1-2H3;1H3
InChIKeyDNYZVAAIOAGVSP-UHFFFAOYSA-N
XLogP7.52
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 57.52
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;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine (CID 70241698) is acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine is CC#N.CC(C)N(CCCc1c(C2(Cl)CC2)cccc1C1(Cl)CC1)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is DNYZVAAIOAGVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N.C2H3N/c1-19(2)28(18-20-8-4-3-5-9-20)17-7-10-21-22(24(26)13-14-24)11-6-12-23(21)25(27)15-16-25;1-2-3/h3-6,8-9,11-12,19H,7,10,13-18H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine?
acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 457.49 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 70241698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).