3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane

C15H32N2 — CID 64943810

IUPAC3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane
SMILESCCC(C)C1CN(C(C)C(C)CC)CCCN1
InChIInChI=1S/C15H32N2/c1-6-12(3)14(5)17-10-8-9-16-15(11-17)13(4)7-2/h12-16H,6-11H2,1-5H3
InChIKeyFLKADLYVGAMXSV-UHFFFAOYSA-N
MW240.43 g/mol
LogP3.13
Rot. Bonds5

About 3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane

3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane (PubChem CID 64943810) has the molecular formula C15H32N2 and a molecular weight of 240.43 g/mol. Its IUPAC name is 3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane
PubChem CID64943810
Molecular FormulaC15H32N2
Molecular Weight240.43 g/mol
Exact Mass240.26
IUPAC Name3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane
SMILESCCC(C)C1CN(C(C)C(C)CC)CCCN1
InChIInChI=1S/C15H32N2/c1-6-12(3)14(5)17-10-8-9-16-15(11-17)13(4)7-2/h12-16H,6-11H2,1-5H3
InChIKeyFLKADLYVGAMXSV-UHFFFAOYSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Ethyl-1-methyl-1,4-diazepane
CID 84107049
1-cyclopropyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]propan-2-amine
CID 75383148
4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]pentan-2-amine
CID 84588330
3-Cyclopropyl-1-methyl-1,4-diazepane
CID 64869543
2-[(4-Methylpiperidin-1-yl)methyl]azepane
CID 17389613
(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine
CID 167295224
6,6-Difluoro-1,7-di(propan-2-yl)-1,4-diazepane
CID 175613591
2-(Difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane
CID 175613599
1-(2,2-Difluoroethyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64857458
3-Butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane
CID 64858220
3-Butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64858415
3-Butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 64858430

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane (CID 64943810) is 3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane is CCC(C)C1CN(C(C)C(C)CC)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane?
The InChIKey is FLKADLYVGAMXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2/c1-6-12(3)14(5)17-10-8-9-16-15(11-17)13(4)7-2/h12-16H,6-11H2,1-5H3.
What are the key properties of 3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane?
3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane has a molecular weight of 240.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane is sourced from PubChem (CID 64943810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).