3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol

C11H20N2OS — CID 115867991

IUPAC3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)NCc1ccn(C)c1
InChIInChI=1S/C11H20N2OS/c1-13-5-3-10(8-13)7-12-11(4-6-14)9-15-2/h3,5,8,11-12,14H,4,6-7,9H2,1-2H3
InChIKeyBCJHBMXWZPVKHX-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.23
Rot. Bonds7

About 3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol

3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 115867991) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol
PubChem CID115867991
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)NCc1ccn(C)c1
InChIInChI=1S/C11H20N2OS/c1-13-5-3-10(8-13)7-12-11(4-6-14)9-15-2/h3,5,8,11-12,14H,4,6-7,9H2,1-2H3
InChIKeyBCJHBMXWZPVKHX-UHFFFAOYSA-N
XLogP1.23
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylpyrrol-3-yl)methyl]pentan-3-amine
CID 66399758
3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449651
N-[(1-methylpyrrol-3-yl)methyl]heptan-4-amine
CID 115677495
3-[(1-methylpyrrol-2-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449623
N-[(1-methylpyrrol-3-yl)methyl]hexan-3-amine
CID 66398785
4-methyl-2-[(1-methylpyrrol-3-yl)methylamino]pentan-1-ol
CID 66400659
3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 109482085
3-methyl-4-[(1-methylpyrrol-3-yl)methylamino]butan-1-ol
CID 66398795
3-[(2-chloroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449659
(2S)-2-[(1-methylpyrrol-3-yl)methylamino]propanamide
CID 103992330
2,2-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]pentan-3-amine
CID 115867933
4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol
CID 66397478

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol (CID 115867991) is 3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol is CSCC(CCO)NCc1ccn(C)c1.
What is the InChIKey of 3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol?
The InChIKey is BCJHBMXWZPVKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-13-5-3-10(8-13)7-12-11(4-6-14)9-15-2/h3,5,8,11-12,14H,4,6-7,9H2,1-2H3.
What are the key properties of 3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol?
3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 228.36 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115867991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).