1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane

C12H16Cl2N2 — CID 61058216

IUPAC1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane
SMILESClc1cc(Cl)cc(CN2CCCNCC2)c1
InChIInChI=1S/C12H16Cl2N2/c13-11-6-10(7-12(14)8-11)9-16-4-1-2-15-3-5-16/h6-8,15H,1-5,9H2
InChIKeySMCNMZZFASVNDQ-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.79
Rot. Bonds2

About 1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane

1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane (PubChem CID 61058216) has the molecular formula C12H16Cl2N2 and a molecular weight of 259.18 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane
PubChem CID61058216
Molecular FormulaC12H16Cl2N2
Molecular Weight259.18 g/mol
Exact Mass258.07
IUPAC Name1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane
SMILESClc1cc(Cl)cc(CN2CCCNCC2)c1
InChIInChI=1S/C12H16Cl2N2/c13-11-6-10(7-12(14)8-11)9-16-4-1-2-15-3-5-16/h6-8,15H,1-5,9H2
InChIKeySMCNMZZFASVNDQ-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[3-(3,5-dichlorophenyl)propyl]-1,4-diazepane
CID 83924808
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane (CID 61058216) is 1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane is Clc1cc(Cl)cc(CN2CCCNCC2)c1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane?
The InChIKey is SMCNMZZFASVNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2/c13-11-6-10(7-12(14)8-11)9-16-4-1-2-15-3-5-16/h6-8,15H,1-5,9H2.
What are the key properties of 1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane?
1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane has a molecular weight of 259.18 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 61058216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).