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

C12H23ClN2O — CID 63387476

IUPAC1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane
SMILESClCCN1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C12H23ClN2O/c13-4-7-14-5-2-6-15(9-8-14)11-12-3-1-10-16-12/h12H,1-11H2
InChIKeyDJUTVJGKNKWCRB-UHFFFAOYSA-N
MW246.78 g/mol
LogP1.41
Rot. Bonds4

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

1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane (PubChem CID 63387476) has the molecular formula C12H23ClN2O and a molecular weight of 246.78 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane
PubChem CID63387476
Molecular FormulaC12H23ClN2O
Molecular Weight246.78 g/mol
Exact Mass246.15
IUPAC Name1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane
SMILESClCCN1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C12H23ClN2O/c13-4-7-14-5-2-6-15(9-8-14)11-12-3-1-10-16-12/h12H,1-11H2
InChIKeyDJUTVJGKNKWCRB-UHFFFAOYSA-N
XLogP1.41
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 51.41
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-(oxan-2-ylmethyl)-1,4-diazepane
CID 63387807
2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanol
CID 94190741
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
1-(chloromethylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
CID 63666798
3-(chloromethyl)-1-(oxolan-2-ylmethyl)piperidine
CID 63386733
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
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 63198975

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane (CID 63387476) is 1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane is ClCCN1CCCN(CC2CCCO2)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The InChIKey is DJUTVJGKNKWCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O/c13-4-7-14-5-2-6-15(9-8-14)11-12-3-1-10-16-12/h12H,1-11H2.
What are the key properties of 1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane?
1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane has a molecular weight of 246.78 g/mol, XLogP of 1.41, 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-(oxolan-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 63387476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).