N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine

C25H31Cl2N — CID 70243319

IUPACN-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCc1ccc(C2(Cl)CC2)c(C2(Cl)CC2)c1)Cc1ccccc1
InChIInChI=1S/C25H31Cl2N/c1-19(2)28(18-21-7-4-3-5-8-21)16-6-9-20-10-11-22(24(26)12-13-24)23(17-20)25(27)14-15-25/h3-5,7-8,10-11,17,19H,6,9,12-16,18H2,1-2H3
InChIKeyPFEIMPQAMCQTHE-UHFFFAOYSA-N
MW416.44 g/mol
LogP6.99
Rot. Bonds9

About N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine

N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine (PubChem CID 70243319) has the molecular formula C25H31Cl2N and a molecular weight of 416.44 g/mol. Its IUPAC name is N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
PubChem CID70243319
Molecular FormulaC25H31Cl2N
Molecular Weight416.44 g/mol
Exact Mass415.18
IUPAC NameN-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCc1ccc(C2(Cl)CC2)c(C2(Cl)CC2)c1)Cc1ccccc1
InChIInChI=1S/C25H31Cl2N/c1-19(2)28(18-21-7-4-3-5-8-21)16-6-9-20-10-11-22(24(26)12-13-24)23(17-20)25(27)14-15-25/h3-5,7-8,10-11,17,19H,6,9,12-16,18H2,1-2H3
InChIKeyPFEIMPQAMCQTHE-UHFFFAOYSA-N
XLogP6.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine (CID 70243319) is N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCc1ccc(C2(Cl)CC2)c(C2(Cl)CC2)c1)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is PFEIMPQAMCQTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N/c1-19(2)28(18-21-7-4-3-5-8-21)16-6-9-20-10-11-22(24(26)12-13-24)23(17-20)25(27)14-15-25/h3-5,7-8,10-11,17,19H,6,9,12-16,18H2,1-2H3.
What are the key properties of N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine?
N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 416.44 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 70243319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).