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

C15H20BrClN2 — CID 64949392

IUPAC1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(c2cc(Br)ccc2Cl)CCCN1
InChIInChI=1S/C15H20BrClN2/c1-15(11-3-4-11)10-19(8-2-7-18-15)14-9-12(16)5-6-13(14)17/h5-6,9,11,18H,2-4,7-8,10H2,1H3
InChIKeyPSDBXXQLKCMMID-UHFFFAOYSA-N
MW343.70 g/mol
LogP4.07
Rot. Bonds2

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

1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane (PubChem CID 64949392) has the molecular formula C15H20BrClN2 and a molecular weight of 343.70 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
PubChem CID64949392
Molecular FormulaC15H20BrClN2
Molecular Weight343.70 g/mol
Exact Mass342.05
IUPAC Name1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(c2cc(Br)ccc2Cl)CCCN1
InChIInChI=1S/C15H20BrClN2/c1-15(11-3-4-11)10-19(8-2-7-18-15)14-9-12(16)5-6-13(14)17/h5-6,9,11,18H,2-4,7-8,10H2,1H3
InChIKeyPSDBXXQLKCMMID-UHFFFAOYSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.70
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane
CID 64943180
1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64942415
3-cyclopropyl-1-(2,5-dichlorophenyl)-3-methylpiperazine
CID 64924869
1-(4-bromo-2-methylphenyl)-3-cyclopropyl-3-methylpiperazine
CID 64924297
1-(3-bromophenyl)-3-cyclopropyl-3-methylpiperazine
CID 64926247
10-(4-bromo-2-chlorophenyl)-6,10-diazaspiro[4.6]undecane
CID 64943983
3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane
CID 83081044
1-(5-bromo-2-chlorophenyl)-1,4-diazepane
CID 64949592
1-(5-bromo-2-chlorophenyl)-3-methyl-3-phenylpiperazine
CID 64952590
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
1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64945535

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane (CID 64949392) is 1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane is CC1(C2CC2)CN(c2cc(Br)ccc2Cl)CCCN1.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane?
The InChIKey is PSDBXXQLKCMMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2/c1-15(11-3-4-11)10-19(8-2-7-18-15)14-9-12(16)5-6-13(14)17/h5-6,9,11,18H,2-4,7-8,10H2,1H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane?
1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane has a molecular weight of 343.70 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64949392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).