1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane

C13H25ClN2O — CID 63387807

IUPAC1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane
SMILESClCCN1CCCN(CC2CCCCO2)CC1
InChIInChI=1S/C13H25ClN2O/c14-5-8-15-6-3-7-16(10-9-15)12-13-4-1-2-11-17-13/h13H,1-12H2
InChIKeyXIRNMEWKGXWOMK-UHFFFAOYSA-N
MW260.81 g/mol
LogP1.80
Rot. Bonds4

About 1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane

1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane (PubChem CID 63387807) has the molecular formula C13H25ClN2O and a molecular weight of 260.81 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane
PubChem CID63387807
Molecular FormulaC13H25ClN2O
Molecular Weight260.81 g/mol
Exact Mass260.17
IUPAC Name1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane
SMILESClCCN1CCCN(CC2CCCCO2)CC1
InChIInChI=1S/C13H25ClN2O/c14-5-8-15-6-3-7-16(10-9-15)12-13-4-1-2-11-17-13/h13H,1-12H2
InChIKeyXIRNMEWKGXWOMK-UHFFFAOYSA-N
XLogP1.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 63387476
4-[4-(oxan-2-ylmethyl)piperazin-1-yl]butan-1-amine
CID 43591824
1-(2-methoxyethyl)-4-[[(2R)-oxan-2-yl]methyl]piperazine
CID 94532597
1-(2-methoxyethyl)-4-[[(2S)-oxan-2-yl]methyl]piperazine
CID 94532596
2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanol
CID 94190741
1-(oxan-2-ylmethyl)piperazine
CID 14981447
3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-amine
CID 16768404
1-(iodomethyl)-4-(oxolan-2-ylmethyl)piperazine
CID 163911646
5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentan-1-amine
CID 43253069
(3S)-1-(oxan-2-ylmethyl)piperidin-3-ol
CID 107225728
1-(oxan-2-ylmethyl)piperidine-4-carbaldehyde
CID 62655555
1-(chloromethylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
CID 63666798

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane (CID 63387807) is 1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane is ClCCN1CCCN(CC2CCCCO2)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane?
The InChIKey is XIRNMEWKGXWOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O/c14-5-8-15-6-3-7-16(10-9-15)12-13-4-1-2-11-17-13/h13H,1-12H2.
What are the key properties of 1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane?
1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane has a molecular weight of 260.81 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 63387807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).