2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine

C20H23N3O2S — CID 23287177

IUPAC2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
SMILESCOc1ccc(CNCc2cscc2-c2cc(N)ccc2N)cc1OC
InChIInChI=1S/C20H23N3O2S/c1-24-19-6-3-13(7-20(19)25-2)9-23-10-14-11-26-12-17(14)16-8-15(21)4-5-18(16)22/h3-8,11-12,23H,9-10,21-22H2,1-2H3
InChIKeyITADZPYJDCXTIM-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.89
Rot. Bonds7

About 2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine

2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine (PubChem CID 23287177) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
PubChem CID23287177
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
SMILESCOc1ccc(CNCc2cscc2-c2cc(N)ccc2N)cc1OC
InChIInChI=1S/C20H23N3O2S/c1-24-19-6-3-13(7-20(19)25-2)9-23-10-14-11-26-12-17(14)16-8-15(21)4-5-18(16)22/h3-8,11-12,23H,9-10,21-22H2,1-2H3
InChIKeyITADZPYJDCXTIM-UHFFFAOYSA-N
XLogP3.89
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
CID 23286918
2-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
CID 23286899
1-(3,4-dimethoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47008110
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
1-(3,4-dimethoxyphenyl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81318644
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
CID 11303039
CID 11303039
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 51086176
1-(3,4-dimethoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 43435343
1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 119113161
2-(2,3,4-trimethoxyphenyl)benzene-1,4-diamine
CID 18371878

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine?
The IUPAC name of 2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine (CID 23287177) is 2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine?
The canonical SMILES for 2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine is COc1ccc(CNCc2cscc2-c2cc(N)ccc2N)cc1OC.
What is the InChIKey of 2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine?
The InChIKey is ITADZPYJDCXTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-24-19-6-3-13(7-20(19)25-2)9-23-10-14-11-26-12-17(14)16-8-15(21)4-5-18(16)22/h3-8,11-12,23H,9-10,21-22H2,1-2H3.
What are the key properties of 2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine?
2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine has a molecular weight of 369.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine is sourced from PubChem (CID 23287177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).