N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine

C25H31Cl2N — CID 70243808

IUPACN-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
SMILESCCCN(CCCc1ccc(C2(Cl)CC2)c(C2(Cl)CC2)c1)Cc1ccccc1
InChIInChI=1S/C25H31Cl2N/c1-2-16-28(19-21-7-4-3-5-8-21)17-6-9-20-10-11-22(24(26)12-13-24)23(18-20)25(27)14-15-25/h3-5,7-8,10-11,18H,2,6,9,12-17,19H2,1H3
InChIKeyHXZUGBSFHZEKSZ-UHFFFAOYSA-N
MW416.44 g/mol
LogP6.99
Rot. Bonds10

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

N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine (PubChem CID 70243808) 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-propylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
PubChem CID70243808
Molecular FormulaC25H31Cl2N
Molecular Weight416.44 g/mol
Exact Mass415.18
IUPAC NameN-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
SMILESCCCN(CCCc1ccc(C2(Cl)CC2)c(C2(Cl)CC2)c1)Cc1ccccc1
InChIInChI=1S/C25H31Cl2N/c1-2-16-28(19-21-7-4-3-5-8-21)17-6-9-20-10-11-22(24(26)12-13-24)23(18-20)25(27)14-15-25/h3-5,7-8,10-11,18H,2,6,9,12-17,19H2,1H3
InChIKeyHXZUGBSFHZEKSZ-UHFFFAOYSA-N
XLogP6.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
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'}

Analyze N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70243319
acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine
CID 70238866
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N-benzyl-3-[4-(2-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243047
N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70243102
N-benzyl-N-propylhexan-1-amine
CID 123983090
N,N-dibenzylpropan-1-amine
CID 10840212
N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70241140
acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70241812
acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241353
4-[benzyl(propyl)amino]butan-1-ol
CID 130822527
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine?
The IUPAC name of N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine (CID 70243808) is N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine is CCCN(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-propylpropan-1-amine?
The InChIKey is HXZUGBSFHZEKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N/c1-2-16-28(19-21-7-4-3-5-8-21)17-6-9-20-10-11-22(24(26)12-13-24)23(18-20)25(27)14-15-25/h3-5,7-8,10-11,18H,2,6,9,12-17,19H2,1H3.
What are the key properties of N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine?
N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine has a molecular weight of 416.44 g/mol, XLogP of 6.99, 10 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-propylpropan-1-amine is sourced from PubChem (CID 70243808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).