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

C14H18ClN3O — CID 66134229

IUPAC3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2cncn2CC)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-3-18-10-16-8-12(18)9-17-11-5-6-14(19-4-2)13(15)7-11/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyVQPKNLDCVWLVFD-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.57
Rot. Bonds6

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

3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline (PubChem CID 66134229) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
PubChem CID66134229
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2cncn2CC)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-3-18-10-16-8-12(18)9-17-11-5-6-14(19-4-2)13(15)7-11/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyVQPKNLDCVWLVFD-UHFFFAOYSA-N
XLogP3.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
CID 66135424
2-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]-4-methylaniline
CID 66133417
2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66135638
3,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134981
2-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66118638
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54864079
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66135281
N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 66116957
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056
N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 66135636
4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 66133375

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline (CID 66134229) is 3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline is CCOc1ccc(NCc2cncn2CC)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline?
The InChIKey is VQPKNLDCVWLVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-3-18-10-16-8-12(18)9-17-11-5-6-14(19-4-2)13(15)7-11/h5-8,10,17H,3-4,9H2,1-2H3.
What are the key properties of 3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline?
3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline has a molecular weight of 279.77 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66134229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).