buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene

C12H27N — CID 145396267

IUPACbuta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene
SMILESC=C(C)C.C=CC=C.CC.CNC
InChIInChI=1S/C4H8.C4H6.C2H7N.C2H6/c1-4(2)3;1-3-4-2;1-3-2;1-2/h1H2,2-3H3;3-4H,1-2H2;3H,1-2H3;1-2H3
InChIKeyWREICWAXOHMJID-UHFFFAOYSA-N
MW185.35 g/mol
LogP3.80
Rot. Bonds1

About buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene

buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene (PubChem CID 145396267) has the molecular formula C12H27N and a molecular weight of 185.35 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene
PubChem CID145396267
Molecular FormulaC12H27N
Molecular Weight185.35 g/mol
Exact Mass185.21
IUPAC Namebuta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene
SMILESC=C(C)C.C=CC=C.CC.CNC
InChIInChI=1S/C4H8.C4H6.C2H7N.C2H6/c1-4(2)3;1-3-4-2;1-3-2;1-2/h1H2,2-3H3;3-4H,1-2H2;3H,1-2H3;1-2H3
InChIKeyWREICWAXOHMJID-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;bis(2-methylprop-1-ene)
CID 157325462
ethane;tris(2-methylprop-1-ene)
CID 144520420
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
methylhydrazine;2-methylprop-1-ene
CID 142046477
chloroethene;2-methylprop-1-ene
CID 87141348
buta-1,3-diene;2,3-dimethylbuta-1,3-diene;2-methylbuta-1,3-diene
CID 163756056
ethane;ethene;2-methylprop-1-ene;pent-1-ene
CID 172567576
(1Z,3Z)-N,2-dimethylhexa-1,3,5-trien-1-amine
CID 126689878
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
CID 142058077
buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 121332885
ethane;ethene;N-methylmethanamine
CID 162518422
methane;tetrakis(2-methylprop-1-ene)
CID 159196476

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene?
The IUPAC name of buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene (CID 145396267) is buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene.
What is the SMILES notation for buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene?
The canonical SMILES for buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene is C=C(C)C.C=CC=C.CC.CNC.
What is the InChIKey of buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene?
The InChIKey is WREICWAXOHMJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.C4H6.C2H7N.C2H6/c1-4(2)3;1-3-4-2;1-3-2;1-2/h1H2,2-3H3;3-4H,1-2H2;3H,1-2H3;1-2H3.
What are the key properties of buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene?
buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene has a molecular weight of 185.35 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;N-methylmethanamine;2-methylprop-1-ene is sourced from PubChem (CID 145396267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).