(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol

C15H18N2O3S — CID 97232542

IUPAC(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
SMILESCc1ccc([C@@H](C)NC[C@@H](O)c2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3S/c1-10-3-4-12(7-14(10)17(19)20)11(2)16-8-15(18)13-5-6-21-9-13/h3-7,9,11,15-16,18H,8H2,1-2H3/t11-,15-/m1/s1
InChIKeyIGUGHRHMWZZBNO-IAQYHMDHSA-N
MW306.39 g/mol
LogP3.35
Rot. Bonds6

About (1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol

(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol (PubChem CID 97232542) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol.

Molecular Properties

Compound Name(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
PubChem CID97232542
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
SMILESCc1ccc([C@@H](C)NC[C@@H](O)c2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3S/c1-10-3-4-12(7-14(10)17(19)20)11(2)16-8-15(18)13-5-6-21-9-13/h3-7,9,11,15-16,18H,8H2,1-2H3/t11-,15-/m1/s1
InChIKeyIGUGHRHMWZZBNO-IAQYHMDHSA-N
XLogP3.35
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[1-(4-tert-butylphenyl)ethylamino]-1-thiophen-3-ylethanol
CID 103717092
(R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine
CID 171226532
1-thiophen-3-yl-2-[1-(2,4,6-trimethylphenyl)ethylamino]ethanol
CID 103785265
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
2-[1-(3,4-dimethoxyphenyl)ethylamino]-1-thiophen-3-ylethanol
CID 103717090
2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol
CID 106435938
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104584889
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-thiophen-3-ylethanol
CID 103881398
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol?
The IUPAC name of (1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol (CID 97232542) is (1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol.
What is the SMILES notation for (1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol?
The canonical SMILES for (1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol is Cc1ccc([C@@H](C)NC[C@@H](O)c2ccsc2)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol?
The InChIKey is IGUGHRHMWZZBNO-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-3-4-12(7-14(10)17(19)20)11(2)16-8-15(18)13-5-6-21-9-13/h3-7,9,11,15-16,18H,8H2,1-2H3/t11-,15-/m1/s1.
What are the key properties of (1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol?
(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol has a molecular weight of 306.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol is sourced from PubChem (CID 97232542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).