3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline

C18H17Cl2NO2 — CID 126201652

IUPAC3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1OCC
InChIInChI=1S/C18H17Cl2NO2/c1-3-9-23-17-8-5-13(10-18(17)22-4-2)12-21-14-6-7-15(19)16(20)11-14/h1,5-8,10-11,21H,4,9,12H2,2H3
InChIKeyPZNNTLMMMZZANL-UHFFFAOYSA-N
MW350.25 g/mol
LogP5.02
Rot. Bonds7

About 3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline

3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 126201652) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID126201652
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1OCC
InChIInChI=1S/C18H17Cl2NO2/c1-3-9-23-17-8-5-13(10-18(17)22-4-2)12-21-14-6-7-15(19)16(20)11-14/h1,5-8,10-11,21H,4,9,12H2,2H3
InChIKeyPZNNTLMMMZZANL-UHFFFAOYSA-N
XLogP5.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[(3,4-dichlorophenyl)methylamino]-2-ethoxyphenyl]methanol
CID 60981003
2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 2990447
2-[4-[(3-chloro-4-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273143
3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60944153
N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126128569
prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate
CID 91683453
3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline
CID 102910079
N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide
CID 66525660
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 28615179
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3,4-dimethylaniline
CID 126121742
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54864079

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline (CID 126201652) is 3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1OCC.
What is the InChIKey of 3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is PZNNTLMMMZZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-3-9-23-17-8-5-13(10-18(17)22-4-2)12-21-14-6-7-15(19)16(20)11-14/h1,5-8,10-11,21H,4,9,12H2,2H3.
What are the key properties of 3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 350.25 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 126201652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).