3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile

C11H20N2O — CID 131000694

IUPAC3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile
SMILESCC(C)C(C#N)CN1CCCOCC1
InChIInChI=1S/C11H20N2O/c1-10(2)11(8-12)9-13-4-3-6-14-7-5-13/h10-11H,3-7,9H2,1-2H3
InChIKeyBUJPQJWYQLDJBT-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.50
Rot. Bonds3

About 3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile

3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile (PubChem CID 131000694) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile
PubChem CID131000694
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile
SMILESCC(C)C(C#N)CN1CCCOCC1
InChIInChI=1S/C11H20N2O/c1-10(2)11(8-12)9-13-4-3-6-14-7-5-13/h10-11H,3-7,9H2,1-2H3
InChIKeyBUJPQJWYQLDJBT-UHFFFAOYSA-N
XLogP1.50
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile
CID 62974947
(2S)-2-methyl-3-morpholin-4-ylpropanenitrile
CID 39161429
1-(1,4-oxazepan-4-yl)-N-propylpropan-2-amine
CID 62988157
3-(azetidin-1-yl)-2-methylpropanenitrile
CID 130161753
4-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]morpholine
CID 91228276
butane;4-(2-methylpropyl)morpholine
CID 155751822
4-[(2R)-1-morpholin-4-ylpropan-2-yl]morpholine
CID 28775628
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-methylbutanenitrile
CID 116991652
2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylbutanenitrile
CID 131060245
2-ethoxy-3-(1,4-oxazepan-4-yl)propan-1-amine
CID 63070059
2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile
CID 62974570
3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 62974544

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile?
The IUPAC name of 3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile (CID 131000694) is 3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile is CC(C)C(C#N)CN1CCCOCC1.
What is the InChIKey of 3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile?
The InChIKey is BUJPQJWYQLDJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-10(2)11(8-12)9-13-4-3-6-14-7-5-13/h10-11H,3-7,9H2,1-2H3.
What are the key properties of 3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile?
3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile has a molecular weight of 196.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,4-oxazepan-4-ylmethyl)butanenitrile is sourced from PubChem (CID 131000694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).