butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene

C20H33NO — CID 91573857

IUPACbutan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene
SMILESCC1=C(C)Cc2ccccc2C1.CCC(C)O.[H]/N=C(\C)CC
InChIInChI=1S/C12H14.C4H9N.C4H10O/c1-9-7-11-5-3-4-6-12(11)8-10(9)2;2*1-3-4(2)5/h3-6H,7-8H2,1-2H3;5H,3H2,1-2H3;4-5H,3H2,1-2H3/b;5-4+;
InChIKeyGWVRKAQHDRDFSB-YHVJRZKVSA-N
MW303.49 g/mol
LogP5.33
Rot. Bonds2

About butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene

butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene (PubChem CID 91573857) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene.

Molecular Properties

Compound Namebutan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene
PubChem CID91573857
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Namebutan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene
SMILESCC1=C(C)Cc2ccccc2C1.CCC(C)O.[H]/N=C(\C)CC
InChIInChI=1S/C12H14.C4H9N.C4H10O/c1-9-7-11-5-3-4-6-12(11)8-10(9)2;2*1-3-4(2)5/h3-6H,7-8H2,1-2H3;5H,3H2,1-2H3;4-5H,3H2,1-2H3/b;5-4+;
InChIKeyGWVRKAQHDRDFSB-YHVJRZKVSA-N
XLogP5.33
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene?
The IUPAC name of butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene (CID 91573857) is butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene.
What is the SMILES notation for butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene?
The canonical SMILES for butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene is CC1=C(C)Cc2ccccc2C1.CCC(C)O.[H]/N=C(\C)CC.
What is the InChIKey of butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene?
The InChIKey is GWVRKAQHDRDFSB-YHVJRZKVSA-N. The full InChI is InChI=1S/C12H14.C4H9N.C4H10O/c1-9-7-11-5-3-4-6-12(11)8-10(9)2;2*1-3-4(2)5/h3-6H,7-8H2,1-2H3;5H,3H2,1-2H3;4-5H,3H2,1-2H3/b;5-4+;.
What are the key properties of butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene?
butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene has a molecular weight of 303.49 g/mol, XLogP of 5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-imine;butan-2-ol;2,3-dimethyl-1,4-dihydronaphthalene is sourced from PubChem (CID 91573857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).