butan-2-yl ethanimidate

C6H13NO — CID 24973043

IUPACbutan-2-yl ethanimidate
SMILES[H]/N=C(\C)OC(C)CC
InChIInChI=1S/C6H13NO/c1-4-5(2)8-6(3)7/h5,7H,4H2,1-3H3/b7-6+
InChIKeyLPVCZJUYQRFJLJ-VOTSOKGWSA-N
MW115.18 g/mol
LogP1.80
Rot. Bonds2

About butan-2-yl ethanimidate

butan-2-yl ethanimidate (PubChem CID 24973043) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is butan-2-yl ethanimidate.

Molecular Properties

Compound Namebutan-2-yl ethanimidate
PubChem CID24973043
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Namebutan-2-yl ethanimidate
SMILES[H]/N=C(\C)OC(C)CC
InChIInChI=1S/C6H13NO/c1-4-5(2)8-6(3)7/h5,7H,4H2,1-3H3/b7-6+
InChIKeyLPVCZJUYQRFJLJ-VOTSOKGWSA-N
XLogP1.80
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethanimidic acid, ethyl ester, hydrochloride (1:1)
CID 2724290
Ethyl acetimidate
CID 65066
Ethyl propanimidoate
CID 11240515
Ethyl propanecarboximidate hydrochloride
CID 13000588
Ethyl butyrimidate
CID 16634
EA hydrochloride
CID 75159
1-Ethoxyethylideneazanium
CID 25201841
Ethyl 2,2,2-trideuterioethanimidate
CID 13000589
[(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate
CID 167304397
Propyl 2-fluoroethanimidate
CID 169669836
Propyl iminoacetate
CID 15777992
Propan-2-yl cyanomethanimidate
CID 85612507

Frequently Asked Questions

What is the IUPAC name of butan-2-yl ethanimidate?
The IUPAC name of butan-2-yl ethanimidate (CID 24973043) is butan-2-yl ethanimidate.
What is the SMILES notation for butan-2-yl ethanimidate?
The canonical SMILES for butan-2-yl ethanimidate is [H]/N=C(\C)OC(C)CC.
What is the InChIKey of butan-2-yl ethanimidate?
The InChIKey is LPVCZJUYQRFJLJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13NO/c1-4-5(2)8-6(3)7/h5,7H,4H2,1-3H3/b7-6+.
What are the key properties of butan-2-yl ethanimidate?
butan-2-yl ethanimidate has a molecular weight of 115.18 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl ethanimidate is sourced from PubChem (CID 24973043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).