3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine

C13H24N2O — CID 115574170

IUPAC3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cccn1C
InChIInChI=1S/C13H24N2O/c1-3-4-10-16-11-6-8-14-12-13-7-5-9-15(13)2/h5,7,9,14H,3-4,6,8,10-12H2,1-2H3
InChIKeyKCAXUVVGFFTAJU-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.32
Rot. Bonds9

About 3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine

3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine (PubChem CID 115574170) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
PubChem CID115574170
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cccn1C
InChIInChI=1S/C13H24N2O/c1-3-4-10-16-11-6-8-14-12-13-7-5-9-15(13)2/h5,7,9,14H,3-4,6,8,10-12H2,1-2H3
InChIKeyKCAXUVVGFFTAJU-UHFFFAOYSA-N
XLogP2.32
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
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
N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine;hydrochloride
CID 17293409
3-cyclohexyloxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 28878150
3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol
CID 28876885
3-butoxy-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 115606778
N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine
CID 115641679
2-(cyclopropylmethoxy)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 115641653
3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine
CID 3935423
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-[2-(3-methoxypropoxy)ethyl]pyrrol-2-yl]methyl]propan-1-amine
CID 103181721
N-[(1-propylpyrrol-2-yl)methyl]pentan-1-amine
CID 66411473

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine (CID 115574170) is 3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine is CCCCOCCCNCc1cccn1C.
What is the InChIKey of 3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine?
The InChIKey is KCAXUVVGFFTAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-3-4-10-16-11-6-8-14-12-13-7-5-9-15(13)2/h5,7,9,14H,3-4,6,8,10-12H2,1-2H3.
What are the key properties of 3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine?
3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine has a molecular weight of 224.35 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115574170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).