2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol

C15H31N3O2 — CID 107226535

IUPAC2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol
SMILESCNCC1(CN2CCCN(CCO)CC2)CCCOC1
InChIInChI=1S/C15H31N3O2/c1-16-12-15(4-2-11-20-14-15)13-18-6-3-5-17(7-8-18)9-10-19/h16,19H,2-14H2,1H3
InChIKeyDAFKNHQJPLZQDC-UHFFFAOYSA-N
MW285.43 g/mol
LogP0.00
Rot. Bonds6

About 2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol

2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107226535) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107226535
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol
SMILESCNCC1(CN2CCCN(CCO)CC2)CCCOC1
InChIInChI=1S/C15H31N3O2/c1-16-12-15(4-2-11-20-14-15)13-18-6-3-5-17(7-8-18)9-10-19/h16,19H,2-14H2,1H3
InChIKeyDAFKNHQJPLZQDC-UHFFFAOYSA-N
XLogP0.00
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[3-[(4-propylpiperazin-1-yl)methyl]oxan-3-yl]methanamine
CID 63741691
N-methyl-1-[3-[(3-methylpyrrolidin-1-yl)methyl]oxan-3-yl]methanamine
CID 63740313
1-[3-[(2,6-dimethylmorpholin-4-yl)methyl]oxan-3-yl]-N-methylmethanamine
CID 63740106
N-[[3-(azocan-1-ylmethyl)oxan-3-yl]methyl]propan-2-amine
CID 63740115
N,N-dimethyl-1-[[3-(methylaminomethyl)oxan-3-yl]methyl]pyrrolidin-3-amine
CID 63741775
2-[1-[[3-(methylaminomethyl)oxolan-3-yl]methyl]piperidin-3-yl]ethanol
CID 107228855
N-[[3-[(4-ethylpiperazin-1-yl)methyl]oxan-3-yl]methyl]ethanamine
CID 63741871
N-[[3-[(4-ethylpiperazin-1-yl)methyl]oxan-3-yl]methyl]propan-2-amine
CID 63742224
N-[[3-(morpholin-4-ylmethyl)oxan-3-yl]methyl]ethanamine
CID 63740455
N-[[3-(morpholin-4-ylmethyl)oxan-3-yl]methyl]propan-2-amine
CID 63740811
1-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)oxan-3-yl]-N-methylmethanamine
CID 64577886
2-[4-[[1-(hydroxymethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanol
CID 107226563

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol (CID 107226535) is 2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol is CNCC1(CN2CCCN(CCO)CC2)CCCOC1.
What is the InChIKey of 2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is DAFKNHQJPLZQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-16-12-15(4-2-11-20-14-15)13-18-6-3-5-17(7-8-18)9-10-19/h16,19H,2-14H2,1H3.
What are the key properties of 2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 285.43 g/mol, XLogP of 0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107226535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).