1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine

C19H19N3O3S — CID 71682784

IUPAC1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCOc1cccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C19H19N3O3S/c1-25-17-6-2-4-15(10-17)12-21(13-16-5-3-9-20-11-16)14-18-7-8-19(26-18)22(23)24/h2-11H,12-14H2,1H3
InChIKeyHILBXRGUWHTHDT-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.26
Rot. Bonds8

About 1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine

1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 71682784) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID71682784
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCOc1cccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C19H19N3O3S/c1-25-17-6-2-4-15(10-17)12-21(13-16-5-3-9-20-11-16)14-18-7-8-19(26-18)22(23)24/h2-11H,12-14H2,1H3
InChIKeyHILBXRGUWHTHDT-UHFFFAOYSA-N
XLogP4.26
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine (CID 71682784) is 1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine is COc1cccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is HILBXRGUWHTHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-25-17-6-2-4-15(10-17)12-21(13-16-5-3-9-20-11-16)14-18-7-8-19(26-18)22(23)24/h2-11H,12-14H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine?
1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 369.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 71682784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).