N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane

C11H21N — CID 170705204

IUPACN-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane
SMILESC=C/C=C\N=C(/C)C(C)C.CC
InChIInChI=1S/C9H15N.C2H6/c1-5-6-7-10-9(4)8(2)3;1-2/h5-8H,1H2,2-4H3;1-2H3/b7-6-,10-9+;
InChIKeyWLPWEBNUGJWBNL-MFEGKESPSA-N
MW167.30 g/mol
LogP3.83
Rot. Bonds3

About N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane

N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane (PubChem CID 170705204) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane
PubChem CID170705204
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane
SMILESC=C/C=C\N=C(/C)C(C)C.CC
InChIInChI=1S/C9H15N.C2H6/c1-5-6-7-10-9(4)8(2)3;1-2/h5-8H,1H2,2-4H3;1-2H3/b7-6-,10-9+;
InChIKeyWLPWEBNUGJWBNL-MFEGKESPSA-N
XLogP3.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane (CID 170705204) is N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane is C=C/C=C\N=C(/C)C(C)C.CC.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane?
The InChIKey is WLPWEBNUGJWBNL-MFEGKESPSA-N. The full InChI is InChI=1S/C9H15N.C2H6/c1-5-6-7-10-9(4)8(2)3;1-2/h5-8H,1H2,2-4H3;1-2H3/b7-6-,10-9+;.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane?
N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane has a molecular weight of 167.30 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-2-imine;ethane is sourced from PubChem (CID 170705204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).