(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol

C14H16N2O3S — CID 78939622

IUPAC(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)Cc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3S/c1-10(17)11-5-6-13(14(8-11)16(18)19)15(2)9-12-4-3-7-20-12/h3-8,10,17H,9H2,1-2H3/t10-/m0/s1
InChIKeyNONBAXYVIPGUMG-JTQLQIEISA-N
MW292.36 g/mol
LogP3.35
Rot. Bonds5

About (1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol

(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol (PubChem CID 78939622) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
PubChem CID78939622
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)Cc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3S/c1-10(17)11-5-6-13(14(8-11)16(18)19)15(2)9-12-4-3-7-20-12/h3-8,10,17H,9H2,1-2H3/t10-/m0/s1
InChIKeyNONBAXYVIPGUMG-JTQLQIEISA-N
XLogP3.35
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708
(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol
CID 63371163
(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939692
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9113790
(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol
CID 78952529
(1R)-1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63370919
(1R)-1-[4-[methyl(1,3-thiazol-4-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63372740
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
CID 79009451

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol (CID 78939622) is (1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol is C[C@H](O)c1ccc(N(C)Cc2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is NONBAXYVIPGUMG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10(17)11-5-6-13(14(8-11)16(18)19)15(2)9-12-4-3-7-20-12/h3-8,10,17H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol?
(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 292.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 78939622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).