3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane

C15H19Cl3N2 — CID 64943180

IUPAC3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane
SMILESCC1(C2CC2)CN(c2cc(Cl)c(Cl)cc2Cl)CCCN1
InChIInChI=1S/C15H19Cl3N2/c1-15(10-3-4-10)9-20(6-2-5-19-15)14-8-12(17)11(16)7-13(14)18/h7-8,10,19H,2-6,9H2,1H3
InChIKeyOXABFHLWNPTGIM-UHFFFAOYSA-N
MW333.69 g/mol
LogP4.62
Rot. Bonds2

About 3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane

3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane (PubChem CID 64943180) has the molecular formula C15H19Cl3N2 and a molecular weight of 333.69 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane
PubChem CID64943180
Molecular FormulaC15H19Cl3N2
Molecular Weight333.69 g/mol
Exact Mass332.06
IUPAC Name3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane
SMILESCC1(C2CC2)CN(c2cc(Cl)c(Cl)cc2Cl)CCCN1
InChIInChI=1S/C15H19Cl3N2/c1-15(10-3-4-10)9-20(6-2-5-19-15)14-8-12(17)11(16)7-13(14)18/h7-8,10,19H,2-6,9H2,1H3
InChIKeyOXABFHLWNPTGIM-UHFFFAOYSA-N
XLogP4.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.69
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64942415
1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64949392
3-cyclopropyl-1-(2,5-dichlorophenyl)-3-methylpiperazine
CID 64924869
3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane
CID 83081044
3-cyclopropyl-1-(3,5-dimethylphenyl)-3-methyl-1,4-diazepane
CID 64943908
3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane
CID 64945068
3-cyclopropyl-3-methyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane
CID 79043351
3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane
CID 64870693
1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine
CID 64924494
1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64871685
4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
CID 64944731
3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
CID 64943759

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane (CID 64943180) is 3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane is CC1(C2CC2)CN(c2cc(Cl)c(Cl)cc2Cl)CCCN1.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane?
The InChIKey is OXABFHLWNPTGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3N2/c1-15(10-3-4-10)9-20(6-2-5-19-15)14-8-12(17)11(16)7-13(14)18/h7-8,10,19H,2-6,9H2,1H3.
What are the key properties of 3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane?
3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane has a molecular weight of 333.69 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane is sourced from PubChem (CID 64943180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).