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

C15H20Cl2N2 — CID 64870919

IUPAC3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane
SMILESClc1ccc(CN2CCCNC(C3CC3)C2)cc1Cl
InChIInChI=1S/C15H20Cl2N2/c16-13-5-2-11(8-14(13)17)9-19-7-1-6-18-15(10-19)12-3-4-12/h2,5,8,12,15,18H,1,3-4,6-7,9-10H2
InChIKeyFXUVUQAMQJRBDS-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.57
Rot. Bonds3

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

3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane (PubChem CID 64870919) has the molecular formula C15H20Cl2N2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane
PubChem CID64870919
Molecular FormulaC15H20Cl2N2
Molecular Weight299.25 g/mol
Exact Mass298.10
IUPAC Name3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane
SMILESClc1ccc(CN2CCCNC(C3CC3)C2)cc1Cl
InChIInChI=1S/C15H20Cl2N2/c16-13-5-2-11(8-14(13)17)9-19-7-1-6-18-15(10-19)12-3-4-12/h2,5,8,12,15,18H,1,3-4,6-7,9-10H2
InChIKeyFXUVUQAMQJRBDS-UHFFFAOYSA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870330
1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexylpiperazine
CID 64953574
1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane
CID 113456021
1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64871121
(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 124783736
3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane
CID 64869739
(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103886958
1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 11382802
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491207
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927603
1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64869938
4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 64949220

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane (CID 64870919) is 3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane is Clc1ccc(CN2CCCNC(C3CC3)C2)cc1Cl.
What is the InChIKey of 3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane?
The InChIKey is FXUVUQAMQJRBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2/c16-13-5-2-11(8-14(13)17)9-19-7-1-6-18-15(10-19)12-3-4-12/h2,5,8,12,15,18H,1,3-4,6-7,9-10H2.
What are the key properties of 3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane?
3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane has a molecular weight of 299.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64870919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).