N-(2-methylbutoxy)butan-2-imine

C9H19NO — CID 123385525

IUPACN-(2-methylbutoxy)butan-2-imine
SMILESCCC(C)=NOCC(C)CC
InChIInChI=1S/C9H19NO/c1-5-8(3)7-11-10-9(4)6-2/h8H,5-7H2,1-4H3
InChIKeyLJJYGNHYCGISHK-UHFFFAOYSA-N
MW157.26 g/mol
LogP2.84
Rot. Bonds5

About N-(2-methylbutoxy)butan-2-imine

N-(2-methylbutoxy)butan-2-imine (PubChem CID 123385525) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is N-(2-methylbutoxy)butan-2-imine.

Molecular Properties

Compound NameN-(2-methylbutoxy)butan-2-imine
PubChem CID123385525
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC NameN-(2-methylbutoxy)butan-2-imine
SMILESCCC(C)=NOCC(C)CC
InChIInChI=1S/C9H19NO/c1-5-8(3)7-11-10-9(4)6-2/h8H,5-7H2,1-4H3
InChIKeyLJJYGNHYCGISHK-UHFFFAOYSA-N
XLogP2.84
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutoxy)butan-2-imine?
The IUPAC name of N-(2-methylbutoxy)butan-2-imine (CID 123385525) is N-(2-methylbutoxy)butan-2-imine.
What is the SMILES notation for N-(2-methylbutoxy)butan-2-imine?
The canonical SMILES for N-(2-methylbutoxy)butan-2-imine is CCC(C)=NOCC(C)CC.
What is the InChIKey of N-(2-methylbutoxy)butan-2-imine?
The InChIKey is LJJYGNHYCGISHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-5-8(3)7-11-10-9(4)6-2/h8H,5-7H2,1-4H3.
What are the key properties of N-(2-methylbutoxy)butan-2-imine?
N-(2-methylbutoxy)butan-2-imine has a molecular weight of 157.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutoxy)butan-2-imine is sourced from PubChem (CID 123385525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).