3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline

C16H18ClNO4 — CID 19624482

IUPAC3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline
SMILESCOc1cc(COc2c(N)cccc2Cl)cc(OC)c1OC
InChIInChI=1S/C16H18ClNO4/c1-19-13-7-10(8-14(20-2)16(13)21-3)9-22-15-11(17)5-4-6-12(15)18/h4-8H,9,18H2,1-3H3
InChIKeyVLACRESEBSZASH-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.53
Rot. Bonds6

About 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline

3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline (PubChem CID 19624482) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline.

Molecular Properties

Compound Name3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline
PubChem CID19624482
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline
SMILESCOc1cc(COc2c(N)cccc2Cl)cc(OC)c1OC
InChIInChI=1S/C16H18ClNO4/c1-19-13-7-10(8-14(20-2)16(13)21-3)9-22-15-11(17)5-4-6-12(15)18/h4-8H,9,18H2,1-3H3
InChIKeyVLACRESEBSZASH-UHFFFAOYSA-N
XLogP3.53
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile
CID 107715917
3-chloro-2-methoxyaniline;hydrochloride
CID 17233805
5-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline
CID 19624547
3-chloro-2-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 29066564
3-chloro-2-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878154
4-[(3,4,5-trimethoxyphenyl)methoxy]aniline
CID 19626867
(2,6-dichlorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 2434345
3-chloro-2-propoxyaniline
CID 14618927
[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 60888896
3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline
CID 107663983
3-chloro-2-(quinolin-6-ylmethoxy)aniline
CID 107715957
5-(trifluoromethyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline
CID 19627067

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline?
The IUPAC name of 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline (CID 19624482) is 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline.
What is the SMILES notation for 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline?
The canonical SMILES for 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline is COc1cc(COc2c(N)cccc2Cl)cc(OC)c1OC.
What is the InChIKey of 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline?
The InChIKey is VLACRESEBSZASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-19-13-7-10(8-14(20-2)16(13)21-3)9-22-15-11(17)5-4-6-12(15)18/h4-8H,9,18H2,1-3H3.
What are the key properties of 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline?
3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline has a molecular weight of 323.78 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline is sourced from PubChem (CID 19624482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).