2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile

C15H29N3O — CID 64727317

IUPAC2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)N1CCCOC(C)C1
InChIInChI=1S/C15H29N3O/c1-5-7-17-15(4,12-16)10-13(2)18-8-6-9-19-14(3)11-18/h13-14,17H,5-11H2,1-4H3
InChIKeySKMZLYOPUQROMT-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.16
Rot. Bonds6

About 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile

2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile (PubChem CID 64727317) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
PubChem CID64727317
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)N1CCCOC(C)C1
InChIInChI=1S/C15H29N3O/c1-5-7-17-15(4,12-16)10-13(2)18-8-6-9-19-14(3)11-18/h13-14,17H,5-11H2,1-4H3
InChIKeySKMZLYOPUQROMT-UHFFFAOYSA-N
XLogP2.16
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile?
The IUPAC name of 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile (CID 64727317) is 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CC(C)N1CCCOC(C)C1.
What is the InChIKey of 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile?
The InChIKey is SKMZLYOPUQROMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-5-7-17-15(4,12-16)10-13(2)18-8-6-9-19-14(3)11-18/h13-14,17H,5-11H2,1-4H3.
What are the key properties of 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile?
2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile has a molecular weight of 267.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile is sourced from PubChem (CID 64727317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).