1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine

C17H23ClN2 — CID 106865936

IUPAC1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1ccn(Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C17H23ClN2/c1-4-17(19-5-2)15-8-9-20(12-15)11-14-7-6-13(3)10-16(14)18/h6-10,12,17,19H,4-5,11H2,1-3H3
InChIKeyYHVZVFHQGLSJPT-UHFFFAOYSA-N
MW290.84 g/mol
LogP4.56
Rot. Bonds6

About 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine

1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine (PubChem CID 106865936) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
PubChem CID106865936
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1ccn(Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C17H23ClN2/c1-4-17(19-5-2)15-8-9-20(12-15)11-14-7-6-13(3)10-16(14)18/h6-10,12,17,19H,4-5,11H2,1-3H3
InChIKeyYHVZVFHQGLSJPT-UHFFFAOYSA-N
XLogP4.56
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1-[1-[(2-methoxy-5-methylphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79109629
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 106865848
4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485050
N-ethyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108123
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
CID 79108322
N-ethyl-1-[1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104817
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 106865797
N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 106865909
1-[1-[(2-methoxy-5-methylphenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79105867
1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 107307292
N-methyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105497
N-ethyl-1-[1-(thiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 79105246

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine?
The IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine (CID 106865936) is 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine is CCNC(CC)c1ccn(Cc2ccc(C)cc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine?
The InChIKey is YHVZVFHQGLSJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-4-17(19-5-2)15-8-9-20(12-15)11-14-7-6-13(3)10-16(14)18/h6-10,12,17,19H,4-5,11H2,1-3H3.
What are the key properties of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine?
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine has a molecular weight of 290.84 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 106865936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).