3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline

C15H19ClN2O — CID 66413799

IUPAC3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
SMILESCCOc1ccc(NCc2ccn(CC)c2)cc1Cl
InChIInChI=1S/C15H19ClN2O/c1-3-18-8-7-12(11-18)10-17-13-5-6-15(19-4-2)14(16)9-13/h5-9,11,17H,3-4,10H2,1-2H3
InChIKeyWYZHXODXFUYGCO-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.17
Rot. Bonds6

About 3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline

3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline (PubChem CID 66413799) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
PubChem CID66413799
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
SMILESCCOc1ccc(NCc2ccn(CC)c2)cc1Cl
InChIInChI=1S/C15H19ClN2O/c1-3-18-8-7-12(11-18)10-17-13-5-6-15(19-4-2)14(16)9-13/h5-9,11,17H,3-4,10H2,1-2H3
InChIKeyWYZHXODXFUYGCO-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-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66397516
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54864079
3-ethoxy-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416311
3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60944153
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584
3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134229
3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline
CID 102910079
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 66400274
N-[(1-ethylpyrrol-3-yl)methyl]-3,5-dimethoxyaniline
CID 66398806
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline
CID 54864090

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline (CID 66413799) is 3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline is CCOc1ccc(NCc2ccn(CC)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline?
The InChIKey is WYZHXODXFUYGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-3-18-8-7-12(11-18)10-17-13-5-6-15(19-4-2)14(16)9-13/h5-9,11,17H,3-4,10H2,1-2H3.
What are the key properties of 3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline?
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-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-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 66413799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).