3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile

C9H16N2O — CID 94906828

IUPAC3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile
SMILESC[C@H]1CN(CCC#N)CCCO1
InChIInChI=1S/C9H16N2O/c1-9-8-11(5-2-4-10)6-3-7-12-9/h9H,2-3,5-8H2,1H3/t9-/m0/s1
InChIKeyCDJQTBAZRZWQGP-VIFPVBQESA-N
MW168.24 g/mol
LogP1.01
Rot. Bonds2

About 3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile

3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (PubChem CID 94906828) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile
PubChem CID94906828
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile
SMILESC[C@H]1CN(CCC#N)CCCO1
InChIInChI=1S/C9H16N2O/c1-9-8-11(5-2-4-10)6-3-7-12-9/h9H,2-3,5-8H2,1H3/t9-/m0/s1
InChIKeyCDJQTBAZRZWQGP-VIFPVBQESA-N
XLogP1.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane
CID 124852526
N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide
CID 62989015
3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine
CID 62987056
4-(9-bromononyl)-2-methyl-1,4-oxazepane
CID 105343753
(2S)-4-but-3-ynyl-2-methylmorpholine
CID 127004547
6-(2-methyl-1,4-oxazepan-4-yl)hexan-2-amine
CID 62986916
1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 124829213
1-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]cyclohexan-1-amine
CID 64680158
6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-amine
CID 106799763
2-methyl-N-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]propan-1-amine
CID 62973749
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
2-ethyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
CID 106803549

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile?
The IUPAC name of 3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (CID 94906828) is 3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile.
What is the SMILES notation for 3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile?
The canonical SMILES for 3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile is C[C@H]1CN(CCC#N)CCCO1.
What is the InChIKey of 3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile?
The InChIKey is CDJQTBAZRZWQGP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16N2O/c1-9-8-11(5-2-4-10)6-3-7-12-9/h9H,2-3,5-8H2,1H3/t9-/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile?
3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile is sourced from PubChem (CID 94906828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).