ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine

C16H30N2 — CID 142207780

IUPACethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine
SMILESC/C=C1/C(C(CCC)CCC)=CN/C1=N\C.CC
InChIInChI=1S/C14H24N2.C2H6/c1-5-8-11(9-6-2)13-10-16-14(15-4)12(13)7-3;1-2/h7,10-11H,5-6,8-9H2,1-4H3,(H,15,16);1-2H3/b12-7-;
InChIKeyIKLMAVXWSLAFFY-OZLKFZLXSA-N
MW250.43 g/mol
LogP4.69
Rot. Bonds5

About ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine

ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine (PubChem CID 142207780) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine.

Molecular Properties

Compound Nameethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine
PubChem CID142207780
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Nameethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine
SMILESC/C=C1/C(C(CCC)CCC)=CN/C1=N\C.CC
InChIInChI=1S/C14H24N2.C2H6/c1-5-8-11(9-6-2)13-10-16-14(15-4)12(13)7-3;1-2/h7,10-11H,5-6,8-9H2,1-4H3,(H,15,16);1-2H3/b12-7-;
InChIKeyIKLMAVXWSLAFFY-OZLKFZLXSA-N
XLogP4.69
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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(3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine
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(3E)-N-ethenyl-3-(4-methyldec-1-en-3-ylidene)pyrrol-2-amine
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(3Z)-4-cyclohexyl-3-ethylidene-N-methyl-1H-pyrrol-2-imine;ethane
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5-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-1-amine
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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine?
The IUPAC name of ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine (CID 142207780) is ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine.
What is the SMILES notation for ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine?
The canonical SMILES for ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine is C/C=C1/C(C(CCC)CCC)=CN/C1=N\C.CC.
What is the InChIKey of ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine?
The InChIKey is IKLMAVXWSLAFFY-OZLKFZLXSA-N. The full InChI is InChI=1S/C14H24N2.C2H6/c1-5-8-11(9-6-2)13-10-16-14(15-4)12(13)7-3;1-2/h7,10-11H,5-6,8-9H2,1-4H3,(H,15,16);1-2H3/b12-7-;.
What are the key properties of ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine?
ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine has a molecular weight of 250.43 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine is sourced from PubChem (CID 142207780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).