1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane

C14H20Cl2N2 — CID 3802587

IUPAC1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane
SMILESCCC(c1ccc(Cl)c(Cl)c1)N1CCCNCC1
InChIInChI=1S/C14H20Cl2N2/c1-2-14(18-8-3-6-17-7-9-18)11-4-5-12(15)13(16)10-11/h4-5,10,14,17H,2-3,6-9H2,1H3
InChIKeyPVVYDQYUKTVGJK-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.74
Rot. Bonds3

About 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane

1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane (PubChem CID 3802587) has the molecular formula C14H20Cl2N2 and a molecular weight of 287.23 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane
PubChem CID3802587
Molecular FormulaC14H20Cl2N2
Molecular Weight287.23 g/mol
Exact Mass286.10
IUPAC Name1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane
SMILESCCC(c1ccc(Cl)c(Cl)c1)N1CCCNCC1
InChIInChI=1S/C14H20Cl2N2/c1-2-14(18-8-3-6-17-7-9-18)11-4-5-12(15)13(16)10-11/h4-5,10,14,17H,2-3,6-9H2,1H3
InChIKeyPVVYDQYUKTVGJK-UHFFFAOYSA-N
XLogP3.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane 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

1-[(1S)-1-(3-chloro-4-fluorophenyl)propyl]piperazine
CID 96664875
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
1-(1-pyridin-4-ylpropyl)-1,4-diazepane
CID 3349010
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189504
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine
CID 95454803
4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
CID 171285097
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171280439
1-[(1R)-1-(4-fluorophenyl)propyl]piperazine
CID 28798751
1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3770388
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 3779720

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane (CID 3802587) is 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane is CCC(c1ccc(Cl)c(Cl)c1)N1CCCNCC1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane?
The InChIKey is PVVYDQYUKTVGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2/c1-2-14(18-8-3-6-17-7-9-18)11-4-5-12(15)13(16)10-11/h4-5,10,14,17H,2-3,6-9H2,1H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane?
1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane has a molecular weight of 287.23 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane is sourced from PubChem (CID 3802587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).