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

C17H22Cl2N2 — CID 107307292

IUPAC1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccn(Cc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C17H22Cl2N2/c1-3-9-20-16(4-2)13-8-10-21(11-13)12-14-6-5-7-15(18)17(14)19/h5-8,10-11,16,20H,3-4,9,12H2,1-2H3
InChIKeyJNHBPQOCIRUVJT-UHFFFAOYSA-N
MW325.28 g/mol
LogP5.29
Rot. Bonds7

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

1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine (PubChem CID 107307292) has the molecular formula C17H22Cl2N2 and a molecular weight of 325.28 g/mol. Its IUPAC name is 1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
PubChem CID107307292
Molecular FormulaC17H22Cl2N2
Molecular Weight325.28 g/mol
Exact Mass324.12
IUPAC Name1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccn(Cc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C17H22Cl2N2/c1-3-9-20-16(4-2)13-8-10-21(11-13)12-14-6-5-7-15(18)17(14)19/h5-8,10-11,16,20H,3-4,9,12H2,1-2H3
InChIKeyJNHBPQOCIRUVJT-UHFFFAOYSA-N
XLogP5.29
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.28
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 107307293
N-propyl-1-[1-(pyridin-2-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 79104557
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79108247
1-(2,3-dichlorophenyl)-N-propylpropan-1-amine
CID 62790875
1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 79109772
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
CID 106865936
1-[1-[(1-methylimidazol-2-yl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 79104829
N-propyl-1-[1-(2-pyrazol-1-ylethyl)pyrrol-3-yl]propan-1-amine
CID 79105358
1-(4-chlorophenyl)-N-[(2,3-dichlorophenyl)methyl]propan-1-amine
CID 43434316
1-[1-[2-(diethylamino)ethyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 79104740
1-(2,3-dichlorophenyl)-N-propylbutan-2-amine
CID 107308434
1-[1-[3-(dimethylamino)propyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 114526215

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine?
The IUPAC name of 1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine (CID 107307292) is 1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine is CCCNC(CC)c1ccn(Cc2cccc(Cl)c2Cl)c1.
What is the InChIKey of 1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine?
The InChIKey is JNHBPQOCIRUVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2/c1-3-9-20-16(4-2)13-8-10-21(11-13)12-14-6-5-7-15(18)17(14)19/h5-8,10-11,16,20H,3-4,9,12H2,1-2H3.
What are the key properties of 1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine?
1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine has a molecular weight of 325.28 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 107307292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).