1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol

C15H27N3O — CID 42837604

IUPAC1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN(CCN(C)C)Cc1cccn1C
InChIInChI=1S/C15H27N3O/c1-6-15(2,19)13-18(11-10-16(3)4)12-14-8-7-9-17(14)5/h6-9,19H,1,10-13H2,2-5H3
InChIKeyVAPWSRMMCBSYQE-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.33
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol

1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol (PubChem CID 42837604) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol
PubChem CID42837604
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN(CCN(C)C)Cc1cccn1C
InChIInChI=1S/C15H27N3O/c1-6-15(2,19)13-18(11-10-16(3)4)12-14-8-7-9-17(14)5/h6-9,19H,1,10-13H2,2-5H3
InChIKeyVAPWSRMMCBSYQE-UHFFFAOYSA-N
XLogP1.33
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol?
The IUPAC name of 1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol (CID 42837604) is 1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol?
The canonical SMILES for 1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol is C=CC(C)(O)CN(CCN(C)C)Cc1cccn1C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol?
The InChIKey is VAPWSRMMCBSYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-6-15(2,19)13-18(11-10-16(3)4)12-14-8-7-9-17(14)5/h6-9,19H,1,10-13H2,2-5H3.
What are the key properties of 1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol?
1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol has a molecular weight of 265.40 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 42837604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).