3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine

C17H24ClN3O — CID 3935423

IUPAC3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cccn1-c1cccnc1Cl
InChIInChI=1S/C17H24ClN3O/c1-2-3-12-22-13-6-9-19-14-15-7-5-11-21(15)16-8-4-10-20-17(16)18/h4-5,7-8,10-11,19H,2-3,6,9,12-14H2,1H3
InChIKeyXNZIGOWMDZZNAL-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.82
Rot. Bonds10

About 3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine

3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 3935423) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine
PubChem CID3935423
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cccn1-c1cccnc1Cl
InChIInChI=1S/C17H24ClN3O/c1-2-3-12-22-13-6-9-19-14-15-7-5-11-21(15)16-8-4-10-20-17(16)18/h4-5,7-8,10-11,19H,2-3,6,9,12-14H2,1H3
InChIKeyXNZIGOWMDZZNAL-UHFFFAOYSA-N
XLogP3.82
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4312407
3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 115574170
N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine
CID 3901325
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 115573877
3-butoxy-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 115606778
3-methoxy-N-[(1-phenylpyrrol-2-yl)methyl]propan-1-amine
CID 50850472
2-[2-(2-butoxyethoxy)ethoxy]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 104562263
N-[(2,6-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82940867
3-butoxy-N-[(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 115572603
3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 115695701
N-(3-butoxypropyl)pyridin-2-amine
CID 115569614

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine (CID 3935423) is 3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine is CCCCOCCCNCc1cccn1-c1cccnc1Cl.
What is the InChIKey of 3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine?
The InChIKey is XNZIGOWMDZZNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-2-3-12-22-13-6-9-19-14-15-7-5-11-21(15)16-8-4-10-20-17(16)18/h4-5,7-8,10-11,19H,2-3,6,9,12-14H2,1H3.
What are the key properties of 3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine?
3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 321.85 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 3935423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).