2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline

C16H20N2O2 — CID 39224781

IUPAC2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline
SMILESCOc1cc(-c2cc(C)ccc2N)cc(CN)c1OC
InChIInChI=1S/C16H20N2O2/c1-10-4-5-14(18)13(6-10)11-7-12(9-17)16(20-3)15(8-11)19-2/h4-8H,9,17-18H2,1-3H3
InChIKeyNMYXVJZKOLFZSQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.72
Rot. Bonds4

About 2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline

2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline (PubChem CID 39224781) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline
PubChem CID39224781
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline
SMILESCOc1cc(-c2cc(C)ccc2N)cc(CN)c1OC
InChIInChI=1S/C16H20N2O2/c1-10-4-5-14(18)13(6-10)11-7-12(9-17)16(20-3)15(8-11)19-2/h4-8H,9,17-18H2,1-3H3
InChIKeyNMYXVJZKOLFZSQ-UHFFFAOYSA-N
XLogP2.72
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.72
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

[5-(2-chlorophenyl)-2,3-dimethoxyphenyl]methanamine
CID 39224806
[5-(4-chlorophenyl)-2,3-dimethoxyphenyl]methanamine
CID 39224816
[5-(3-fluorophenyl)-2,3-dimethoxyphenyl]methanamine
CID 82106998
4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline
CID 89207272
[2,3-dimethoxy-5-(2-methyl-1H-indol-3-yl)phenyl]methanamine
CID 39225191
3-(aminomethyl)-4,5-dimethoxyphenol
CID 117279442
2-[5-(2-chlorophenyl)-2,3-dimethoxyphenyl]ethanamine
CID 82039087
[2-(2-methoxy-3,4-dimethylphenyl)-4-methylphenyl]methanamine
CID 103434113
(3,4,5-trimethoxy-2-methylphenyl)methanamine
CID 174928616
2-(3,5-difluorophenyl)-4-methylaniline
CID 61025824
3-[3-(2-aminoethyl)-4,5-dimethoxyphenyl]aniline
CID 82038903
4-fluoro-2-(4-methoxy-3,5-dimethylphenyl)aniline
CID 83068852

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline?
The IUPAC name of 2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline (CID 39224781) is 2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline.
What is the SMILES notation for 2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline?
The canonical SMILES for 2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline is COc1cc(-c2cc(C)ccc2N)cc(CN)c1OC.
What is the InChIKey of 2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline?
The InChIKey is NMYXVJZKOLFZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-4-5-14(18)13(6-10)11-7-12(9-17)16(20-3)15(8-11)19-2/h4-8H,9,17-18H2,1-3H3.
What are the key properties of 2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline?
2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline has a molecular weight of 272.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4,5-dimethoxyphenyl]-4-methylaniline is sourced from PubChem (CID 39224781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).