N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine

C13H15N3O3S — CID 102771888

IUPACN-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine
SMILESO=[N+]([O-])c1cnc(OCCCNCc2ccccc2)s1
InChIInChI=1S/C13H15N3O3S/c17-16(18)12-10-15-13(20-12)19-8-4-7-14-9-11-5-2-1-3-6-11/h1-3,5-6,10,14H,4,7-9H2
InChIKeyVSQXWMSQQQLQNH-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.61
Rot. Bonds8

About N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine

N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine (PubChem CID 102771888) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine
PubChem CID102771888
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine
SMILESO=[N+]([O-])c1cnc(OCCCNCc2ccccc2)s1
InChIInChI=1S/C13H15N3O3S/c17-16(18)12-10-15-13(20-12)19-8-4-7-14-9-11-5-2-1-3-6-11/h1-3,5-6,10,14H,4,7-9H2
InChIKeyVSQXWMSQQQLQNH-UHFFFAOYSA-N
XLogP2.61
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine
CID 114783130
N-benzyl-3-(1,3-thiazol-2-yloxy)propan-1-amine
CID 114783181
N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine
CID 114783212
N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid
CID 2935371
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-3-[(4-methyl-1,3-thiazol-2-yl)oxy]propan-1-amine
CID 114783127
N-benzyl-3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]propan-1-amine
CID 114783134
N-benzyl-3-[(4-ethyl-1,3-thiazol-2-yl)oxy]propan-1-amine
CID 114783183
2-[2-(benzylamino)ethoxy]-N-methyl-6-nitroaniline
CID 18691469
N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
CID 114783146
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine
CID 114783141

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine?
The IUPAC name of N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine (CID 102771888) is N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine.
What is the SMILES notation for N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine?
The canonical SMILES for N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine is O=[N+]([O-])c1cnc(OCCCNCc2ccccc2)s1.
What is the InChIKey of N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine?
The InChIKey is VSQXWMSQQQLQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-16(18)12-10-15-13(20-12)19-8-4-7-14-9-11-5-2-1-3-6-11/h1-3,5-6,10,14H,4,7-9H2.
What are the key properties of N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine?
N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine has a molecular weight of 293.35 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine is sourced from PubChem (CID 102771888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).