ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene

C14H31N3 — CID 143987193

IUPACethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene
SMILESC=C(C)C.CC.[H]/N=C(\N=C)N(C)[C@@H](C)CCC
InChIInChI=1S/C8H17N3.C4H8.C2H6/c1-5-6-7(2)11(4)8(9)10-3;1-4(2)3;1-2/h7,9H,3,5-6H2,1-2,4H3;1H2,2-3H3;1-2H3/b9-8+;;/t7-;;/m0../s1
InChIKeyOFSQXWLXZAPELY-LZMCAPRFSA-N
MW241.42 g/mol
LogP4.35
Rot. Bonds3

About ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene

ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene (PubChem CID 143987193) has the molecular formula C14H31N3 and a molecular weight of 241.42 g/mol. Its IUPAC name is ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene.

Molecular Properties

Compound Nameethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene
PubChem CID143987193
Molecular FormulaC14H31N3
Molecular Weight241.42 g/mol
Exact Mass241.25
IUPAC Nameethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene
SMILESC=C(C)C.CC.[H]/N=C(\N=C)N(C)[C@@H](C)CCC
InChIInChI=1S/C8H17N3.C4H8.C2H6/c1-5-6-7(2)11(4)8(9)10-3;1-4(2)3;1-2/h7,9H,3,5-6H2,1-2,4H3;1H2,2-3H3;1-2H3/b9-8+;;/t7-;;/m0../s1
InChIKeyOFSQXWLXZAPELY-LZMCAPRFSA-N
XLogP4.35
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene?
The IUPAC name of ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene (CID 143987193) is ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene.
What is the SMILES notation for ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene?
The canonical SMILES for ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene is C=C(C)C.CC.[H]/N=C(\N=C)N(C)[C@@H](C)CCC.
What is the InChIKey of ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene?
The InChIKey is OFSQXWLXZAPELY-LZMCAPRFSA-N. The full InChI is InChI=1S/C8H17N3.C4H8.C2H6/c1-5-6-7(2)11(4)8(9)10-3;1-4(2)3;1-2/h7,9H,3,5-6H2,1-2,4H3;1H2,2-3H3;1-2H3/b9-8+;;/t7-;;/m0../s1.
What are the key properties of ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene?
ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene has a molecular weight of 241.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-methylidene-1-[(2S)-pentan-2-yl]guanidine;2-methylprop-1-ene is sourced from PubChem (CID 143987193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).