1-pentan-3-yl-4-propan-2-yl-1,4-diazepane

C13H28N2 — CID 168909794

IUPAC1-pentan-3-yl-4-propan-2-yl-1,4-diazepane
SMILESCCC(CC)N1CCCN(C(C)C)CC1
InChIInChI=1S/C13H28N2/c1-5-13(6-2)15-9-7-8-14(10-11-15)12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyXROIMZJDRUNDGR-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.59
Rot. Bonds4

About 1-pentan-3-yl-4-propan-2-yl-1,4-diazepane

1-pentan-3-yl-4-propan-2-yl-1,4-diazepane (PubChem CID 168909794) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-pentan-3-yl-4-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-pentan-3-yl-4-propan-2-yl-1,4-diazepane
PubChem CID168909794
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name1-pentan-3-yl-4-propan-2-yl-1,4-diazepane
SMILESCCC(CC)N1CCCN(C(C)C)CC1
InChIInChI=1S/C13H28N2/c1-5-13(6-2)15-9-7-8-14(10-11-15)12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyXROIMZJDRUNDGR-UHFFFAOYSA-N
XLogP2.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-fluoro-4-propan-2-yl-1,4-diazepane
CID 155701545
ethane;1-propan-2-ylpyrrolidine
CID 167557798
1-pentan-3-yl-1,6-azagallecane
CID 173385251
1-heptan-3-ylazetidine
CID 172721722
ethane;methane;1-propan-2-ylazetidine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 167622043
1-hexan-3-yl-4-methyl-1,4-diazepane
CID 170392230
4-methyl-2-(4-propan-2-ylpiperazin-1-yl)pentan-1-amine
CID 43585175
1-propan-2-ylpiperidine;hydrobromide
CID 44887258
ethane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 177140338
1-(1,3-dimethoxypropan-2-yl)-4-propan-2-ylpiperazine
CID 147502598
N,N-diethylformamide;1-propan-2-ylazetidine
CID 142366047
N,N-dimethylmethanamine;1-propan-2-ylpyrrolidine
CID 177158830

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-4-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-pentan-3-yl-4-propan-2-yl-1,4-diazepane (CID 168909794) is 1-pentan-3-yl-4-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-pentan-3-yl-4-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-pentan-3-yl-4-propan-2-yl-1,4-diazepane is CCC(CC)N1CCCN(C(C)C)CC1.
What is the InChIKey of 1-pentan-3-yl-4-propan-2-yl-1,4-diazepane?
The InChIKey is XROIMZJDRUNDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-5-13(6-2)15-9-7-8-14(10-11-15)12(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-pentan-3-yl-4-propan-2-yl-1,4-diazepane?
1-pentan-3-yl-4-propan-2-yl-1,4-diazepane has a molecular weight of 212.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-4-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 168909794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).