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

C18H30N2 — CID 64944639

IUPAC3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
SMILESCCCc1ccccc1N1CCCNC(CC(C)C)C1
InChIInChI=1S/C18H30N2/c1-4-8-16-9-5-6-10-18(16)20-12-7-11-19-17(14-20)13-15(2)3/h5-6,9-10,15,17,19H,4,7-8,11-14H2,1-3H3
InChIKeyRJFJWYVUITWPAO-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.85
Rot. Bonds5

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

3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane (PubChem CID 64944639) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
PubChem CID64944639
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
SMILESCCCc1ccccc1N1CCCNC(CC(C)C)C1
InChIInChI=1S/C18H30N2/c1-4-8-16-9-5-6-10-18(16)20-12-7-11-19-17(14-20)13-15(2)3/h5-6,9-10,15,17,19H,4,7-8,11-14H2,1-3H3
InChIKeyRJFJWYVUITWPAO-UHFFFAOYSA-N
XLogP3.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944305
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
3-ethyl-1-[2-(2-methoxyethyl)phenyl]-1,4-diazepane
CID 102908437
3-(2-methylpropyl)-1-(2-propan-2-ylphenyl)piperazine
CID 64923787
1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107794378
1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943133
1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081
1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64942508
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
3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942718
N,N-dimethyl-4-[3-(2-methylpropyl)-1,4-diazepan-1-yl]aniline
CID 64944334

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane?
The IUPAC name of 3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane (CID 64944639) is 3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane.
What is the SMILES notation for 3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane?
The canonical SMILES for 3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane is CCCc1ccccc1N1CCCNC(CC(C)C)C1.
What is the InChIKey of 3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane?
The InChIKey is RJFJWYVUITWPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-8-16-9-5-6-10-18(16)20-12-7-11-19-17(14-20)13-15(2)3/h5-6,9-10,15,17,19H,4,7-8,11-14H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane?
3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane is sourced from PubChem (CID 64944639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).