3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol

C14H16N2O3S — CID 110929286

IUPAC3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCCO)s2)cc1
InChIInChI=1S/C14H16N2O3S/c17-9-1-8-15-10-13-6-7-14(20-13)11-2-4-12(5-3-11)16(18)19/h2-7,15,17H,1,8-10H2
InChIKeyVGXVKMCYINHSCQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.80
Rot. Bonds7

About 3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol

3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol (PubChem CID 110929286) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol
PubChem CID110929286
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCCO)s2)cc1
InChIInChI=1S/C14H16N2O3S/c17-9-1-8-15-10-13-6-7-14(20-13)11-2-4-12(5-3-11)16(18)19/h2-7,15,17H,1,8-10H2
InChIKeyVGXVKMCYINHSCQ-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol
CID 111579388
2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide
CID 119107804
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123017
2-[[5-(4-chlorophenyl)thiophen-2-yl]methylamino]ethanol
CID 110879164
(1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine
CID 124690099
2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
CID 82679278
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine
CID 119124513
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
CID 119108003
2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one
CID 119107964
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
CID 62229014
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol?
The IUPAC name of 3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol (CID 110929286) is 3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol is O=[N+]([O-])c1ccc(-c2ccc(CNCCCO)s2)cc1.
What is the InChIKey of 3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol?
The InChIKey is VGXVKMCYINHSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-9-1-8-15-10-13-6-7-14(20-13)11-2-4-12(5-3-11)16(18)19/h2-7,15,17H,1,8-10H2.
What are the key properties of 3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol?
3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol has a molecular weight of 292.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol is sourced from PubChem (CID 110929286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).