3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline

C16H17Cl2NO2 — CID 54796924

IUPAC3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline
SMILESCOCCOc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C16H17Cl2NO2/c1-20-6-7-21-16-4-2-12(3-5-16)11-19-15-9-13(17)8-14(18)10-15/h2-5,8-10,19H,6-7,11H2,1H3
InChIKeySPVZZCKTJTUODO-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.63
Rot. Bonds7

About 3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline

3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline (PubChem CID 54796924) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline
PubChem CID54796924
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline
SMILESCOCCOc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C16H17Cl2NO2/c1-20-6-7-21-16-4-2-12(3-5-16)11-19-15-9-13(17)8-14(18)10-15/h2-5,8-10,19H,6-7,11H2,1H3
InChIKeySPVZZCKTJTUODO-UHFFFAOYSA-N
XLogP4.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
4-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 43734131
3,5-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28548817
N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 83232626
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799476
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine
CID 39424104
4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 43734134
1-[4-[(3,5-dichloroanilino)methyl]phenyl]ethanone
CID 139706215
2-[4-[(3-chloro-5-fluoroanilino)methyl]phenoxy]acetamide
CID 103818405
2-(2,4-dichlorophenyl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]acetamide
CID 55662831
N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934782

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline?
The IUPAC name of 3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline (CID 54796924) is 3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline?
The canonical SMILES for 3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline is COCCOc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline?
The InChIKey is SPVZZCKTJTUODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-20-6-7-21-16-4-2-12(3-5-16)11-19-15-9-13(17)8-14(18)10-15/h2-5,8-10,19H,6-7,11H2,1H3.
What are the key properties of 3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline?
3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline has a molecular weight of 326.22 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54796924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).