2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile

C10H19N3O — CID 62974570

IUPAC2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile
SMILESCC(N)(C#N)CCN1CCCOCC1
InChIInChI=1S/C10H19N3O/c1-10(12,9-11)3-5-13-4-2-7-14-8-6-13/h2-8,12H2,1H3
InChIKeyFRBCDOZWRUHYFJ-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.34
Rot. Bonds3

About 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile

2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile (PubChem CID 62974570) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile
PubChem CID62974570
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile
SMILESCC(N)(C#N)CCN1CCCOCC1
InChIInChI=1S/C10H19N3O/c1-10(12,9-11)3-5-13-4-2-7-14-8-6-13/h2-8,12H2,1H3
InChIKeyFRBCDOZWRUHYFJ-UHFFFAOYSA-N
XLogP0.34
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
CID 62974765
methanamine;4-propyl-1,4-oxazepane
CID 169188972
2-amino-4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanenitrile
CID 130979620
2-amino-2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile
CID 66370572
2-methyl-4-morpholin-4-ylbutan-2-ol
CID 79316740
2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol
CID 64790904
3-(1,4-oxazepan-4-yl)propan-1-amine
CID 59833420
ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate
CID 62974767
2-methyl-1-(1,4-oxazepan-4-yl)propan-2-ol
CID 62972933
1-[2-(1,4-oxazepan-4-yl)ethyl]piperidin-4-amine
CID 79328295
2,2-dimethyl-4-morpholin-4-ylbutanethioamide
CID 65247018
1,4-oxazepan-4-ylmethanethiol
CID 167082217

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile?
The IUPAC name of 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile (CID 62974570) is 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile.
What is the SMILES notation for 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile?
The canonical SMILES for 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile is CC(N)(C#N)CCN1CCCOCC1.
What is the InChIKey of 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile?
The InChIKey is FRBCDOZWRUHYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-10(12,9-11)3-5-13-4-2-7-14-8-6-13/h2-8,12H2,1H3.
What are the key properties of 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile?
2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile has a molecular weight of 197.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile is sourced from PubChem (CID 62974570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).