1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol

C15H26N2O — CID 24714414

IUPAC1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(CCC)Cc1cccn1C
InChIInChI=1S/C15H26N2O/c1-4-6-9-15(18)13-17(10-5-2)12-14-8-7-11-16(14)3/h4,7-8,11,15,18H,1,5-6,9-10,12-13H2,2-3H3
InChIKeyXULNXQKTLAXOJN-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.56
Rot. Bonds9

About 1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol

1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol (PubChem CID 24714414) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol
PubChem CID24714414
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(CCC)Cc1cccn1C
InChIInChI=1S/C15H26N2O/c1-4-6-9-15(18)13-17(10-5-2)12-14-8-7-11-16(14)3/h4,7-8,11,15,18H,1,5-6,9-10,12-13H2,2-3H3
InChIKeyXULNXQKTLAXOJN-UHFFFAOYSA-N
XLogP2.56
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol
CID 42837041
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol
CID 93160609
1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 42794651
1-[[5-(4-methylpiperazin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 42843871
[2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate
CID 24715498
1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol
CID 24713180
1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46026155
(2R)-1-[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 7415804
1-(furan-2-ylmethoxy)-3-[3-methylbutyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol
CID 24715644
1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 42794802
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol
CID 7296045
1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46029406

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol?
The IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol (CID 24714414) is 1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol.
What is the SMILES notation for 1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol?
The canonical SMILES for 1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol is C=CCCC(O)CN(CCC)Cc1cccn1C.
What is the InChIKey of 1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol?
The InChIKey is XULNXQKTLAXOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-4-6-9-15(18)13-17(10-5-2)12-14-8-7-11-16(14)3/h4,7-8,11,15,18H,1,5-6,9-10,12-13H2,2-3H3.
What are the key properties of 1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol?
1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol has a molecular weight of 250.39 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol is sourced from PubChem (CID 24714414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).