3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline

C16H20N2O2 — CID 82038903

IUPAC3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline
SMILESCOc1cc(-c2cccc(N)c2)cc(CCN)c1OC
InChIInChI=1S/C16H20N2O2/c1-19-15-10-13(11-4-3-5-14(18)9-11)8-12(6-7-17)16(15)20-2/h3-5,8-10H,6-7,17-18H2,1-2H3
InChIKeyWTPHNPXQTJZQDF-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.45
Rot. Bonds5

About 3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline

3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline (PubChem CID 82038903) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline.

Molecular Properties

Compound Name3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline
PubChem CID82038903
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline
SMILESCOc1cc(-c2cccc(N)c2)cc(CCN)c1OC
InChIInChI=1S/C16H20N2O2/c1-19-15-10-13(11-4-3-5-14(18)9-11)8-12(6-7-17)16(15)20-2/h3-5,8-10H,6-7,17-18H2,1-2H3
InChIKeyWTPHNPXQTJZQDF-UHFFFAOYSA-N
XLogP2.45
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2-chlorophenyl)-2,3-dimethoxyphenyl]ethanamine
CID 82039087
[5-(3-fluorophenyl)-2,3-dimethoxyphenyl]methanamine
CID 82106998
2-(2,3-dimethoxy-5-quinolin-3-ylphenyl)ethanamine
CID 39226750
3-(2-aminoethyl)-4,5-dimethoxyphenol
CID 117287027
[5-(4-chlorophenyl)-2,3-dimethoxyphenyl]methanamine
CID 39224816
[5-(2-chlorophenyl)-2,3-dimethoxyphenyl]methanamine
CID 39224806
2-(2,5-dimethoxy-3,4-dimethylphenyl)ethanamine
CID 22238091
5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene
CID 86127224
2-(3,4-dimethoxy-5-phenylphenyl)ethanamine
CID 82038802
4-(3-aminophenyl)-2-methoxybenzoic acid
CID 53224921
2-(4-bromo-2,3,5-trimethoxyphenyl)ethanamine
CID 162461406
3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 118709553

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline?
The IUPAC name of 3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline (CID 82038903) is 3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline.
What is the SMILES notation for 3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline?
The canonical SMILES for 3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline is COc1cc(-c2cccc(N)c2)cc(CCN)c1OC.
What is the InChIKey of 3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline?
The InChIKey is WTPHNPXQTJZQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-19-15-10-13(11-4-3-5-14(18)9-11)8-12(6-7-17)16(15)20-2/h3-5,8-10H,6-7,17-18H2,1-2H3.
What are the key properties of 3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline?
3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline has a molecular weight of 272.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline is sourced from PubChem (CID 82038903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).