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

C15H19ClN2O — CID 66397516

IUPAC3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
SMILESCCCn1ccc(CNc2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C15H19ClN2O/c1-3-7-18-8-6-12(11-18)10-17-13-4-5-15(19-2)14(16)9-13/h4-6,8-9,11,17H,3,7,10H2,1-2H3
InChIKeyKZEIFIPYPKNFHQ-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.17
Rot. Bonds6

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

3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline (PubChem CID 66397516) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
PubChem CID66397516
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
SMILESCCCn1ccc(CNc2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C15H19ClN2O/c1-3-7-18-8-6-12(11-18)10-17-13-4-5-15(19-2)14(16)9-13/h4-6,8-9,11,17H,3,7,10H2,1-2H3
InChIKeyKZEIFIPYPKNFHQ-UHFFFAOYSA-N
XLogP4.17
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66414383
3-bromo-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416185
3-ethoxy-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416311
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799
2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile
CID 66397556
4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66398156
3,5-dichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399850
2,4,6-trichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399461
4-propyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399039
3-chloro-N-(furan-3-ylmethyl)-4-methoxyaniline
CID 63203405
4-propan-2-yloxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66398402
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline (CID 66397516) is 3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline is CCCn1ccc(CNc2ccc(OC)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The InChIKey is KZEIFIPYPKNFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-3-7-18-8-6-12(11-18)10-17-13-4-5-15(19-2)14(16)9-13/h4-6,8-9,11,17H,3,7,10H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline?
3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline has a molecular weight of 278.78 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 66397516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).