3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol

C9H16N2O — CID 28876885

IUPAC3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol
SMILESCn1cccc1CNCCCO
InChIInChI=1S/C9H16N2O/c1-11-6-2-4-9(11)8-10-5-3-7-12/h2,4,6,10,12H,3,5,7-8H2,1H3
InChIKeyRRZBIJGUVSZYCT-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.50
Rot. Bonds5

About 3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol

3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol (PubChem CID 28876885) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol
PubChem CID28876885
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol
SMILESCn1cccc1CNCCCO
InChIInChI=1S/C9H16N2O/c1-11-6-2-4-9(11)8-10-5-3-7-12/h2,4,6,10,12H,3,5,7-8H2,1H3
InChIKeyRRZBIJGUVSZYCT-UHFFFAOYSA-N
XLogP0.50
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride
CID 17331302
5-[(1-methylpyrrol-2-yl)methylamino]pentanamide
CID 106234174
N-[(1-methylpyrrol-2-yl)methyl]-3-phenylpropan-1-amine
CID 46398450
2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 130478285
N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine;hydrochloride
CID 17293409
3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 115574170
4-hydroxy-N-[(1-methylpyrrol-2-yl)methyl]butanamide
CID 106423340
3-[2-(propylaminomethyl)pyrrol-1-yl]propan-1-ol
CID 66401970
2,2-difluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol
CID 104857754
N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine
CID 115641679
3-cyclohexyloxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 28878150
2-hydroxy-3-[(1-methylpyrrol-2-yl)methylamino]propanamide
CID 106171308

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol?
The IUPAC name of 3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol (CID 28876885) is 3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol is Cn1cccc1CNCCCO.
What is the InChIKey of 3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol?
The InChIKey is RRZBIJGUVSZYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-11-6-2-4-9(11)8-10-5-3-7-12/h2,4,6,10,12H,3,5,7-8H2,1H3.
What are the key properties of 3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol?
3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol has a molecular weight of 168.24 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol is sourced from PubChem (CID 28876885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).