1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol

C14H16N2O4S — CID 110911125

IUPAC1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol
SMILESCOc1ccc(C(O)CNCc2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H16N2O4S/c1-20-12-4-2-11(3-5-12)13(17)8-15-7-10-6-14(16(18)19)21-9-10/h2-6,9,13,15,17H,7-8H2,1H3
InChIKeyAWQPXMWVMLDNOK-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.49
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol

1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol (PubChem CID 110911125) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol
PubChem CID110911125
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol
SMILESCOc1ccc(C(O)CNCc2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H16N2O4S/c1-20-12-4-2-11(3-5-12)13(17)8-15-7-10-6-14(16(18)19)21-9-10/h2-6,9,13,15,17H,7-8H2,1H3
InChIKeyAWQPXMWVMLDNOK-UHFFFAOYSA-N
XLogP2.49
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
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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Related Compounds

1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111104806
2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)ethanol
CID 82312256
1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 119123535
2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol
CID 110889955
2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 119040025
(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 100611705
1-(3-bromo-4-methoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60810883
1-(4-methoxyphenyl)-2-[4-(4-nitrophenyl)butan-2-ylamino]ethanol
CID 71751093
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
1-(6-methoxynaphthalen-2-yl)-2-(2-methylpropylamino)ethanol
CID 62772783
(1R)-2-[(3-chlorothiophen-2-yl)methylamino]-1-(3,5-dimethoxyphenyl)ethanol
CID 124625577
1,1-difluoro-3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 114093465

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol (CID 110911125) is 1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol is COc1ccc(C(O)CNCc2csc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol?
The InChIKey is AWQPXMWVMLDNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-12-4-2-11(3-5-12)13(17)8-15-7-10-6-14(16(18)19)21-9-10/h2-6,9,13,15,17H,7-8H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol?
1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol has a molecular weight of 308.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol is sourced from PubChem (CID 110911125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).