N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine

C8H13N — CID 123669957

IUPACN-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine
SMILESC=C(C)/C=C\N=C(C)C
InChIInChI=1S/C8H13N/c1-7(2)5-6-9-8(3)4/h5-6H,1H2,2-4H3/b6-5-
InChIKeyOOJNAPZRSPMTGU-WAYWQWQTSA-N
MW123.20 g/mol
LogP2.56
Rot. Bonds2

About N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine

N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine (PubChem CID 123669957) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine
PubChem CID123669957
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC NameN-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine
SMILESC=C(C)/C=C\N=C(C)C
InChIInChI=1S/C8H13N/c1-7(2)5-6-9-8(3)4/h5-6H,1H2,2-4H3/b6-5-
InChIKeyOOJNAPZRSPMTGU-WAYWQWQTSA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine
CID 123850187
N-[(1Z)-3-methylbuta-1,3-dienyl]prop-2-enimidoyl fluoride
CID 155133424
ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine
CID 155731310
N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine
CID 166991045
N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]propan-2-imine
CID 169929591
N-[(1Z)-2-ethylbuta-1,3-dienyl]-1,1,1-trifluoropropan-2-imine
CID 169938390
ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]propan-2-imine
CID 172242050
butan-2-one N-(buta-1,3-dienyl)imine
CID 129873688
propan-2-one N-(buta-1,3-dienyl)imine
CID 129873715
1,1,1-trifluoro-N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine
CID 144158076
3,3-difluoro-N-[(1Z)-3-methylbuta-1,3-dienyl]butan-2-imine
CID 144158199
1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine
CID 155731311

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine?
The IUPAC name of N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine (CID 123669957) is N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine.
What is the SMILES notation for N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine?
The canonical SMILES for N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine is C=C(C)/C=C\N=C(C)C.
What is the InChIKey of N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine?
The InChIKey is OOJNAPZRSPMTGU-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H13N/c1-7(2)5-6-9-8(3)4/h5-6H,1H2,2-4H3/b6-5-.
What are the key properties of N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine?
N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine has a molecular weight of 123.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine is sourced from PubChem (CID 123669957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).