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

C15H32N2O — CID 64858228

IUPAC3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane
SMILESCCCCOCCN1CCCNC(C(C)CC)C1
InChIInChI=1S/C15H32N2O/c1-4-6-11-18-12-10-17-9-7-8-16-15(13-17)14(3)5-2/h14-16H,4-13H2,1-3H3
InChIKeyKDRMHHUQWYWGPF-UHFFFAOYSA-N
MW256.43 g/mol
LogP2.51
Rot. Bonds8

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

3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane (PubChem CID 64858228) has the molecular formula C15H32N2O and a molecular weight of 256.43 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane
PubChem CID64858228
Molecular FormulaC15H32N2O
Molecular Weight256.43 g/mol
Exact Mass256.25
IUPAC Name3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane
SMILESCCCCOCCN1CCCNC(C(C)CC)C1
InChIInChI=1S/C15H32N2O/c1-4-6-11-18-12-10-17-9-7-8-16-15(13-17)14(3)5-2/h14-16H,4-13H2,1-3H3
InChIKeyKDRMHHUQWYWGPF-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
CID 64944486
3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane
CID 103414469
3-(3-butan-2-yl-1,4-diazepan-1-yl)-N,N-dimethylpropan-1-amine
CID 64942559
3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488328
3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
CID 115519153
3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64858415
3-butan-2-yl-1-(4-methylpentyl)piperazine
CID 64952597
3-butan-2-yl-1-[2-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 64943276
3-methyl-1-(3-propoxypropyl)-1,4-diazepane
CID 82947779
1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane
CID 114127972
1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane
CID 64949735
3-butan-2-yl-1-(3-methylbutyl)piperazine
CID 64833096

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane (CID 64858228) is 3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane is CCCCOCCN1CCCNC(C(C)CC)C1.
What is the InChIKey of 3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane?
The InChIKey is KDRMHHUQWYWGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O/c1-4-6-11-18-12-10-17-9-7-8-16-15(13-17)14(3)5-2/h14-16H,4-13H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane?
3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane has a molecular weight of 256.43 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane is sourced from PubChem (CID 64858228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).