1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

C16H20Cl2N2 — CID 79110166

IUPAC1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H20Cl2N2/c1-3-4-16(19-2)12-7-8-20(10-12)11-13-9-14(17)5-6-15(13)18/h5-10,16,19H,3-4,11H2,1-2H3
InChIKeyLYWBZZWYRMXGOZ-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.90
Rot. Bonds6

About 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (PubChem CID 79110166) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
PubChem CID79110166
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H20Cl2N2/c1-3-4-16(19-2)12-7-8-20(10-12)11-13-9-14(17)5-6-15(13)18/h5-10,16,19H,3-4,11H2,1-2H3
InChIKeyLYWBZZWYRMXGOZ-UHFFFAOYSA-N
XLogP4.90
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109874
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104615
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109903
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 114346680
4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906707
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66403663
1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109274
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 107883348
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109370
1-(2,5-dichlorophenyl)-N-methylbutan-1-amine
CID 43486635
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone
CID 79106517

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (CID 79110166) is 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is CCCC(NC)c1ccn(Cc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The InChIKey is LYWBZZWYRMXGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2/c1-3-4-16(19-2)12-7-8-20(10-12)11-13-9-14(17)5-6-15(13)18/h5-10,16,19H,3-4,11H2,1-2H3.
What are the key properties of 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine has a molecular weight of 311.26 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 79110166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).