3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol

C11H19NO — CID 139515391

IUPAC3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol
SMILESC=CCN(CCCO)C(=C)C(=C)C
InChIInChI=1S/C11H19NO/c1-5-7-12(8-6-9-13)11(4)10(2)3/h5,13H,1-2,4,6-9H2,3H3
InChIKeyXAAJOYSSSHJXAV-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.95
Rot. Bonds7

About 3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol

3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol (PubChem CID 139515391) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol
PubChem CID139515391
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol
SMILESC=CCN(CCCO)C(=C)C(=C)C
InChIInChI=1S/C11H19NO/c1-5-7-12(8-6-9-13)11(4)10(2)3/h5,13H,1-2,4,6-9H2,3H3
InChIKeyXAAJOYSSSHJXAV-UHFFFAOYSA-N
XLogP1.95
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[Bis(prop-2-enyl)amino]but-3-en-1-ol
CID 21024184
3-[3-Hydroxypropyl(3-methylbut-1-en-2-yl)amino]propan-1-ol
CID 123217367
1-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]propan-1-ol
CID 132155727
2-[Methyl(3-methylbuta-1,3-dien-2-yl)amino]ethanol
CID 139475971
ethane;3-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]propan-1-ol
CID 144791966
4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
CID 145356688
1-[3-methylbuta-1,3-dien-2-yl-[(Z)-prop-1-enyl]amino]pentan-3-ol
CID 145640491
3-[Methyl(3-methylbut-1-en-2-yl)amino]propan-1-ol;vanadium
CID 153624054
2-[(3-Methyl-2-methylidene-1-pyridinyl)methyl]prop-2-en-1-ol
CID 154939908
ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
CID 156818173
3-(4-methyl-2H-pyridin-1-yl)propan-1-ol
CID 163297936
3-[But-3-en-2-yl(propan-2-yl)amino]propan-1-ol
CID 62383077

Frequently Asked Questions

What is the IUPAC name of 3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol?
The IUPAC name of 3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol (CID 139515391) is 3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol.
What is the SMILES notation for 3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol?
The canonical SMILES for 3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol is C=CCN(CCCO)C(=C)C(=C)C.
What is the InChIKey of 3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol?
The InChIKey is XAAJOYSSSHJXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-7-12(8-6-9-13)11(4)10(2)3/h5,13H,1-2,4,6-9H2,3H3.
What are the key properties of 3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol?
3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol has a molecular weight of 181.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol is sourced from PubChem (CID 139515391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).