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

C15H22Cl2N2 — CID 64944342

IUPAC1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2ccc(Cl)c(Cl)c2)CCCN1
InChIInChI=1S/C15H22Cl2N2/c1-11(2)8-12-10-19(7-3-6-18-12)13-4-5-14(16)15(17)9-13/h4-5,9,11-12,18H,3,6-8,10H2,1-2H3
InChIKeyCZSOVFBKLMEJQJ-UHFFFAOYSA-N
MW301.26 g/mol
LogP4.21
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64944342) has the molecular formula C15H22Cl2N2 and a molecular weight of 301.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64944342
Molecular FormulaC15H22Cl2N2
Molecular Weight301.26 g/mol
Exact Mass300.12
IUPAC Name1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2ccc(Cl)c(Cl)c2)CCCN1
InChIInChI=1S/C15H22Cl2N2/c1-11(2)8-12-10-19(7-3-6-18-12)13-4-5-14(16)15(17)9-13/h4-5,9,11-12,18H,3,6-8,10H2,1-2H3
InChIKeyCZSOVFBKLMEJQJ-UHFFFAOYSA-N
XLogP4.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)piperazine
CID 64923715
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
1-(4-tert-butylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64941886
N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline
CID 64944334
3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane
CID 82794456
1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64942750
1-(3,4-difluorophenyl)-3-(2-methylpropyl)piperazine
CID 64924018
1-(2,5-dichlorophenyl)-3-(2-methylpropyl)piperazine
CID 64925460
1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107794378
1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
CID 64943773
1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944305
1-(1,5-dimethylpyrazol-3-yl)-3-(2-methylpropyl)-1,4-diazepane
CID 114253954

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane (CID 64944342) is 1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(c2ccc(Cl)c(Cl)c2)CCCN1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is CZSOVFBKLMEJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2/c1-11(2)8-12-10-19(7-3-6-18-12)13-4-5-14(16)15(17)9-13/h4-5,9,11-12,18H,3,6-8,10H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane?
1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 301.26 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64944342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).