3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane

C15H30N2 — CID 114109476

IUPAC3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane
SMILESCCC(C)C1CN(CC2CC2(C)C)CCCN1
InChIInChI=1S/C15H30N2/c1-5-12(2)14-11-17(8-6-7-16-14)10-13-9-15(13,3)4/h12-14,16H,5-11H2,1-4H3
InChIKeyBXSMRXIIBGLXGI-UHFFFAOYSA-N
MW238.42 g/mol
LogP2.74
Rot. Bonds4

About 3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane

3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane (PubChem CID 114109476) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane
PubChem CID114109476
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane
SMILESCCC(C)C1CN(CC2CC2(C)C)CCCN1
InChIInChI=1S/C15H30N2/c1-5-12(2)14-11-17(8-6-7-16-14)10-13-9-15(13,3)4/h12-14,16H,5-11H2,1-4H3
InChIKeyBXSMRXIIBGLXGI-UHFFFAOYSA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane (CID 114109476) is 3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane is CCC(C)C1CN(CC2CC2(C)C)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane?
The InChIKey is BXSMRXIIBGLXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2/c1-5-12(2)14-11-17(8-6-7-16-14)10-13-9-15(13,3)4/h12-14,16H,5-11H2,1-4H3.
What are the key properties of 3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane?
3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane has a molecular weight of 238.42 g/mol, XLogP of 2.74, 4 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-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane is sourced from PubChem (CID 114109476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).