N-(oxan-4-ylmethyl)propan-2-imine

C9H17NO — CID 123160252

IUPACN-(oxan-4-ylmethyl)propan-2-imine
SMILESCC(C)=NCC1CCOCC1
InChIInChI=1S/C9H17NO/c1-8(2)10-7-9-3-5-11-6-4-9/h9H,3-7H2,1-2H3
InChIKeyYRGLSPNYUSUHDU-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.89
Rot. Bonds2

About N-(oxan-4-ylmethyl)propan-2-imine

N-(oxan-4-ylmethyl)propan-2-imine (PubChem CID 123160252) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)propan-2-imine.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)propan-2-imine
PubChem CID123160252
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC NameN-(oxan-4-ylmethyl)propan-2-imine
SMILESCC(C)=NCC1CCOCC1
InChIInChI=1S/C9H17NO/c1-8(2)10-7-9-3-5-11-6-4-9/h9H,3-7H2,1-2H3
InChIKeyYRGLSPNYUSUHDU-UHFFFAOYSA-N
XLogP1.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(oxan-4-ylmethyl)butan-2-imine
CID 123399638
3-methyl-N-(oxan-4-yl)butan-2-imine
CID 123654655
N-methyl-1-(oxan-4-yl)ethanimine
CID 123881183
N,N'-diethyl-1-(oxan-4-yl)ethane-1,2-diimine
CID 134221082
N-(4-ethoxybutyl)-4-methylpentan-2-imine
CID 146324925
3-methyl-N-(4-methyloxan-3-yl)butan-2-imine
CID 156090899
ethane;N'-methyl-N-propan-2-ylideneoxane-4-carboximidamide
CID 164926616
N-butan-2-ylidene-N'-methyloxane-4-carboximidamide;ethane
CID 164926703
N-butan-2-ylidene-N'-methyloxane-4-carboximidamide
CID 164926704
N'-methyl-N-propan-2-ylideneoxane-4-carboximidamide
CID 164926617

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)propan-2-imine?
The IUPAC name of N-(oxan-4-ylmethyl)propan-2-imine (CID 123160252) is N-(oxan-4-ylmethyl)propan-2-imine.
What is the SMILES notation for N-(oxan-4-ylmethyl)propan-2-imine?
The canonical SMILES for N-(oxan-4-ylmethyl)propan-2-imine is CC(C)=NCC1CCOCC1.
What is the InChIKey of N-(oxan-4-ylmethyl)propan-2-imine?
The InChIKey is YRGLSPNYUSUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-8(2)10-7-9-3-5-11-6-4-9/h9H,3-7H2,1-2H3.
What are the key properties of N-(oxan-4-ylmethyl)propan-2-imine?
N-(oxan-4-ylmethyl)propan-2-imine has a molecular weight of 155.24 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)propan-2-imine is sourced from PubChem (CID 123160252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).