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

C16H26N2 — CID 64944305

IUPAC1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCc1ccccc1N1CCCNC(CC(C)C)C1
InChIInChI=1S/C16H26N2/c1-13(2)11-15-12-18(10-6-9-17-15)16-8-5-4-7-14(16)3/h4-5,7-8,13,15,17H,6,9-12H2,1-3H3
InChIKeyXGMDLDOFQUYLKV-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.21
Rot. Bonds3

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

1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64944305) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64944305
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCc1ccccc1N1CCCNC(CC(C)C)C1
InChIInChI=1S/C16H26N2/c1-13(2)11-15-12-18(10-6-9-17-15)16-8-5-4-7-14(16)3/h4-5,7-8,13,15,17H,6,9-12H2,1-3H3
InChIKeyXGMDLDOFQUYLKV-UHFFFAOYSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropyl)-1-(2-propan-2-ylphenyl)piperazine
CID 64923787
3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
CID 64944639
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943133
1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107794378
1-(3-fluoro-2-methylphenyl)-3-(2-methylpropyl)piperazine
CID 64953125
3-(2-methylpropyl)-1-(2-methyl-3-pyridinyl)piperazine
CID 79043174
1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081
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
N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline
CID 64944334
1-(4-methoxy-2-methylphenyl)-3-(2-methylpropyl)piperazine
CID 64952586

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane (CID 64944305) is 1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane is Cc1ccccc1N1CCCNC(CC(C)C)C1.
What is the InChIKey of 1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is XGMDLDOFQUYLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13(2)11-15-12-18(10-6-9-17-15)16-8-5-4-7-14(16)3/h4-5,7-8,13,15,17H,6,9-12H2,1-3H3.
What are the key properties of 1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane?
1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64944305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).