1-[(4-chlorophenyl)methyl]-1,4-diazepane

C12H17ClN2 — CID 15634377

IUPAC1-[(4-chlorophenyl)methyl]-1,4-diazepane
SMILESClc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C12H17ClN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
InChIKeyXUFLZPFWTDGFEG-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.14
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-1,4-diazepane

1-[(4-chlorophenyl)methyl]-1,4-diazepane (PubChem CID 15634377) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1,4-diazepane
PubChem CID15634377
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name1-[(4-chlorophenyl)methyl]-1,4-diazepane
SMILESClc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C12H17ClN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
InChIKeyXUFLZPFWTDGFEG-UHFFFAOYSA-N
XLogP2.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane
CID 61058216
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
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
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1,4-diazepane (CID 15634377) is 1-[(4-chlorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1,4-diazepane is Clc1ccc(CN2CCCNCC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1,4-diazepane?
The InChIKey is XUFLZPFWTDGFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-1,4-diazepane?
1-[(4-chlorophenyl)methyl]-1,4-diazepane has a molecular weight of 224.73 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 15634377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).