4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline

C16H21ClN2O — CID 66398156

IUPAC4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
SMILESCCCn1ccc(CNc2cc(C)c(Cl)cc2OC)c1
InChIInChI=1S/C16H21ClN2O/c1-4-6-19-7-5-13(11-19)10-18-15-8-12(2)14(17)9-16(15)20-3/h5,7-9,11,18H,4,6,10H2,1-3H3
InChIKeyMXYLYJJXOKTLQV-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.48
Rot. Bonds6

About 4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline

4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline (PubChem CID 66398156) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
PubChem CID66398156
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
SMILESCCCn1ccc(CNc2cc(C)c(Cl)cc2OC)c1
InChIInChI=1S/C16H21ClN2O/c1-4-6-19-7-5-13(11-19)10-18-15-8-12(2)14(17)9-16(15)20-3/h5,7-9,11,18H,4,6,10H2,1-3H3
InChIKeyMXYLYJJXOKTLQV-UHFFFAOYSA-N
XLogP4.48
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline (CID 66398156) is 4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline is CCCn1ccc(CNc2cc(C)c(Cl)cc2OC)c1.
What is the InChIKey of 4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The InChIKey is MXYLYJJXOKTLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-4-6-19-7-5-13(11-19)10-18-15-8-12(2)14(17)9-16(15)20-3/h5,7-9,11,18H,4,6,10H2,1-3H3.
What are the key properties of 4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline?
4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline has a molecular weight of 292.81 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 66398156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).