[1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol

C12H22N2O — CID 170142343

IUPAC[1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol
SMILESC=CC(=C)NCN1CCC(C)(CO)CC1
InChIInChI=1S/C12H22N2O/c1-4-11(2)13-10-14-7-5-12(3,9-15)6-8-14/h4,13,15H,1-2,5-10H2,3H3
InChIKeyRFECGLUCWJYONR-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.33
Rot. Bonds5

About [1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol

[1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 170142343) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is [1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol
PubChem CID170142343
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name[1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol
SMILESC=CC(=C)NCN1CCC(C)(CO)CC1
InChIInChI=1S/C12H22N2O/c1-4-11(2)13-10-14-7-5-12(3,9-15)6-8-14/h4,13,15H,1-2,5-10H2,3H3
InChIKeyRFECGLUCWJYONR-UHFFFAOYSA-N
XLogP1.33
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol (CID 170142343) is [1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol is C=CC(=C)NCN1CCC(C)(CO)CC1.
What is the InChIKey of [1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is RFECGLUCWJYONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-11(2)13-10-14-7-5-12(3,9-15)6-8-14/h4,13,15H,1-2,5-10H2,3H3.
What are the key properties of [1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol?
[1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 210.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(buta-1,3-dien-2-ylamino)methyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 170142343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).