2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine

C16H23N3OS — CID 146643821

IUPAC2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine
SMILESCCN(C)c1c(N)ccc(OC)c1CNCc1cccs1
InChIInChI=1S/C16H23N3OS/c1-4-19(2)16-13(15(20-3)8-7-14(16)17)11-18-10-12-6-5-9-21-12/h5-9,18H,4,10-11,17H2,1-3H3
InChIKeyATVNTAHGQTTWQA-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.08
Rot. Bonds7

About 2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine

2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine (PubChem CID 146643821) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine
PubChem CID146643821
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine
SMILESCCN(C)c1c(N)ccc(OC)c1CNCc1cccs1
InChIInChI=1S/C16H23N3OS/c1-4-19(2)16-13(15(20-3)8-7-14(16)17)11-18-10-12-6-5-9-21-12/h5-9,18H,4,10-11,17H2,1-3H3
InChIKeyATVNTAHGQTTWQA-UHFFFAOYSA-N
XLogP3.08
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine?
The IUPAC name of 2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine (CID 146643821) is 2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine is CCN(C)c1c(N)ccc(OC)c1CNCc1cccs1.
What is the InChIKey of 2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine?
The InChIKey is ATVNTAHGQTTWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-19(2)16-13(15(20-3)8-7-14(16)17)11-18-10-12-6-5-9-21-12/h5-9,18H,4,10-11,17H2,1-3H3.
What are the key properties of 2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine?
2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine has a molecular weight of 305.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-methoxy-2-N-methyl-3-[(thiophen-2-ylmethylamino)methyl]benzene-1,2-diamine is sourced from PubChem (CID 146643821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).