buta-1,3-diene;ethane;N-methylethanimine

C15H37N — CID 143701315

IUPACbuta-1,3-diene;ethane;N-methylethanimine
SMILESC/C=N/C.C=CC=C.CC.CC.CC.CC
InChIInChI=1S/C4H6.C3H7N.4C2H6/c2*1-3-4-2;4*1-2/h3-4H,1-2H2;3H,1-2H3;4*1-2H3/b;4-3+;;;;
InChIKeyHGLGDBBGPSJKSH-PRBGOWCYSA-N
MW231.47 g/mol
LogP6.17
Rot. Bonds1

About buta-1,3-diene;ethane;N-methylethanimine

buta-1,3-diene;ethane;N-methylethanimine (PubChem CID 143701315) has the molecular formula C15H37N and a molecular weight of 231.47 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-methylethanimine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-methylethanimine
PubChem CID143701315
Molecular FormulaC15H37N
Molecular Weight231.47 g/mol
Exact Mass231.29
IUPAC Namebuta-1,3-diene;ethane;N-methylethanimine
SMILESC/C=N/C.C=CC=C.CC.CC.CC.CC
InChIInChI=1S/C4H6.C3H7N.4C2H6/c2*1-3-4-2;4*1-2/h3-4H,1-2H2;3H,1-2H3;4*1-2H3/b;4-3+;;;;
InChIKeyHGLGDBBGPSJKSH-PRBGOWCYSA-N
XLogP6.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.47
LogP ≤ 56.17
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-methylethanimine;prop-1-ene
CID 53782895
N-methylhepta-2,4,6-trien-1-imine
CID 54148857
N-methylprop-2-en-1-imine;penta-1,3-diene
CID 54302890
(2Z,4Z)-N-butylhexa-2,4-dien-1-imine
CID 88956713
(2Z,4Z)-N-ethylhexa-2,4-dien-1-imine
CID 89770833
(2Z)-N-propylpenta-2,4-dien-1-imine
CID 90291371
(2Z,4Z)-N-propylhexa-2,4-dien-1-imine
CID 118266711
(2E,4E,6Z,8E,10E)-N-methyltrideca-2,4,6,8,10,12-hexaen-1-imine
CID 118901642
N-propylpenta-2,4-dien-1-imine
CID 123252770
(2Z,4Z)-N-methylhepta-2,4,6-trien-1-imine
CID 139342156
ethane;ethene;N-[(Z)-prop-1-enyl]ethanimine
CID 141777160
buta-1,3-diene;ethane;N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 141779294

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;N-methylethanimine?
The IUPAC name of buta-1,3-diene;ethane;N-methylethanimine (CID 143701315) is buta-1,3-diene;ethane;N-methylethanimine.
What is the SMILES notation for buta-1,3-diene;ethane;N-methylethanimine?
The canonical SMILES for buta-1,3-diene;ethane;N-methylethanimine is C/C=N/C.C=CC=C.CC.CC.CC.CC.
What is the InChIKey of buta-1,3-diene;ethane;N-methylethanimine?
The InChIKey is HGLGDBBGPSJKSH-PRBGOWCYSA-N. The full InChI is InChI=1S/C4H6.C3H7N.4C2H6/c2*1-3-4-2;4*1-2/h3-4H,1-2H2;3H,1-2H3;4*1-2H3/b;4-3+;;;;.
What are the key properties of buta-1,3-diene;ethane;N-methylethanimine?
buta-1,3-diene;ethane;N-methylethanimine has a molecular weight of 231.47 g/mol, XLogP of 6.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;N-methylethanimine is sourced from PubChem (CID 143701315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).