1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol

C16H18N2O3S — CID 111110382

IUPAC1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
SMILESO=[N+]([O-])c1cc(CNCC2(O)CCCc3ccccc32)cs1
InChIInChI=1S/C16H18N2O3S/c19-16(7-3-5-13-4-1-2-6-14(13)16)11-17-9-12-8-15(18(20)21)22-10-12/h1-2,4,6,8,10,17,19H,3,5,7,9,11H2
InChIKeyOWQTVNOWTQNCHA-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.97
Rot. Bonds5

About 1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol

1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol (PubChem CID 111110382) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
PubChem CID111110382
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
SMILESO=[N+]([O-])c1cc(CNCC2(O)CCCc3ccccc32)cs1
InChIInChI=1S/C16H18N2O3S/c19-16(7-3-5-13-4-1-2-6-14(13)16)11-17-9-12-8-15(18(20)21)22-10-12/h1-2,4,6,8,10,17,19H,3,5,7,9,11H2
InChIKeyOWQTVNOWTQNCHA-UHFFFAOYSA-N
XLogP2.97
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.97
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-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 111110367
N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
CID 115680468
1-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 111916624
N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 103830677
4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide
CID 95177190
1-[[(3-methylfuran-2-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 111466662
1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 12914859
1-[[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 111110353
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 111110636
1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 11084449
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea
CID 111482798
1-[[(2,3-dimethoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 111110350

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol?
The IUPAC name of 1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol (CID 111110382) is 1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol.
What is the SMILES notation for 1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol?
The canonical SMILES for 1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol is O=[N+]([O-])c1cc(CNCC2(O)CCCc3ccccc32)cs1.
What is the InChIKey of 1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol?
The InChIKey is OWQTVNOWTQNCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-16(7-3-5-13-4-1-2-6-14(13)16)11-17-9-12-8-15(18(20)21)22-10-12/h1-2,4,6,8,10,17,19H,3,5,7,9,11H2.
What are the key properties of 1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol?
1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol has a molecular weight of 318.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol is sourced from PubChem (CID 111110382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).