3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane

C16H26N2 — CID 64943135

IUPAC3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
SMILESCCC1CN(c2cccc(C(C)C)c2)CCCN1
InChIInChI=1S/C16H26N2/c1-4-15-12-18(10-6-9-17-15)16-8-5-7-14(11-16)13(2)3/h5,7-8,11,13,15,17H,4,6,9-10,12H2,1-3H3
InChIKeyGBHRHPJCGBSCSZ-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.39
Rot. Bonds3

About 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane

3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane (PubChem CID 64943135) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
PubChem CID64943135
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
SMILESCCC1CN(c2cccc(C(C)C)c2)CCCN1
InChIInChI=1S/C16H26N2/c1-4-15-12-18(10-6-9-17-15)16-8-5-7-14(11-16)13(2)3/h5,7-8,11,13,15,17H,4,6,9-10,12H2,1-3H3
InChIKeyGBHRHPJCGBSCSZ-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943718
3-methyl-1-(3-propan-2-ylphenyl)piperazine
CID 20814161
3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
CID 64943529
1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64945495
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
1-(2,6-difluorophenyl)-3-ethyl-1,4-diazepane
CID 64943922
2-ethyl-4-(3-propan-2-ylphenyl)morpholine
CID 20744240
3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942718
1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
CID 64943773
3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane
CID 114840926
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64943674
1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane
CID 64944968

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane (CID 64943135) is 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane is CCC1CN(c2cccc(C(C)C)c2)CCCN1.
What is the InChIKey of 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane?
The InChIKey is GBHRHPJCGBSCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-15-12-18(10-6-9-17-15)16-8-5-7-14(11-16)13(2)3/h5,7-8,11,13,15,17H,4,6,9-10,12H2,1-3H3.
What are the key properties of 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane?
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane is sourced from PubChem (CID 64943135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).