1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane

C15H21BrCl2N2 — CID 107794378

IUPAC1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2ccc(Br)c(Cl)c2Cl)CCCN1
InChIInChI=1S/C15H21BrCl2N2/c1-10(2)8-11-9-20(7-3-6-19-11)13-5-4-12(16)14(17)15(13)18/h4-5,10-11,19H,3,6-9H2,1-2H3
InChIKeyPJKDNCYJJMIUGJ-UHFFFAOYSA-N
MW380.16 g/mol
LogP4.97
Rot. Bonds3

About 1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane

1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 107794378) has the molecular formula C15H21BrCl2N2 and a molecular weight of 380.16 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
PubChem CID107794378
Molecular FormulaC15H21BrCl2N2
Molecular Weight380.16 g/mol
Exact Mass378.03
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2ccc(Br)c(Cl)c2Cl)CCCN1
InChIInChI=1S/C15H21BrCl2N2/c1-10(2)8-11-9-20(7-3-6-19-11)13-5-4-12(16)14(17)15(13)18/h4-5,10-11,19H,3,6-9H2,1-2H3
InChIKeyPJKDNCYJJMIUGJ-UHFFFAOYSA-N
XLogP4.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081
1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944305
3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
CID 64944639
1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943133
1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64945227
1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944342
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64941886
3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane
CID 64948986
1-(2,5-dichlorophenyl)-3-(2-methylpropyl)piperazine
CID 64925460
N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline
CID 64944334
1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64942750

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane (CID 107794378) is 1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(c2ccc(Br)c(Cl)c2Cl)CCCN1.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is PJKDNCYJJMIUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrCl2N2/c1-10(2)8-11-9-20(7-3-6-19-11)13-5-4-12(16)14(17)15(13)18/h4-5,10-11,19H,3,6-9H2,1-2H3.
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 380.16 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 107794378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).