(3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol

C14H16N2O3S — CID 111449899

IUPAC(3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1cc(CN[C@H](CCO)c2ccccc2)cs1
InChIInChI=1S/C14H16N2O3S/c17-7-6-13(12-4-2-1-3-5-12)15-9-11-8-14(16(18)19)20-10-11/h1-5,8,10,13,15,17H,6-7,9H2/t13-/m1/s1
InChIKeyDLSNMLKCVAERRS-CYBMUJFWSA-N
MW292.36 g/mol
LogP2.87
Rot. Bonds7

About (3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol

(3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol (PubChem CID 111449899) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol
PubChem CID111449899
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1cc(CN[C@H](CCO)c2ccccc2)cs1
InChIInChI=1S/C14H16N2O3S/c17-7-6-13(12-4-2-1-3-5-12)15-9-11-8-14(16(18)19)20-10-11/h1-5,8,10,13,15,17H,6-7,9H2/t13-/m1/s1
InChIKeyDLSNMLKCVAERRS-CYBMUJFWSA-N
XLogP2.87
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.87
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

1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine
CID 60811025
(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 81365843
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570
N-[(5-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
(3R)-3-[(3-chlorothiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 100697175
(3R)-3-[(3,4-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 111449962
2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide
CID 60810588
(3S)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol
CID 171236353
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416
(3R)-3-[(4-methylsulfanylphenyl)methylamino]-3-phenylpropan-1-ol
CID 111449945
1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811027
1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 61402045

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol?
The IUPAC name of (3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol (CID 111449899) is (3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol.
What is the SMILES notation for (3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol?
The canonical SMILES for (3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol is O=[N+]([O-])c1cc(CN[C@H](CCO)c2ccccc2)cs1.
What is the InChIKey of (3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol?
The InChIKey is DLSNMLKCVAERRS-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-7-6-13(12-4-2-1-3-5-12)15-9-11-8-14(16(18)19)20-10-11/h1-5,8,10,13,15,17H,6-7,9H2/t13-/m1/s1.
What are the key properties of (3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol?
(3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol has a molecular weight of 292.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol is sourced from PubChem (CID 111449899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).