N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine

C15H18N2O3S — CID 60889783

IUPACN-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc([N+](=O)[O-])ccc1OCc1cccs1
InChIInChI=1S/C15H18N2O3S/c1-11(2)16-9-12-8-13(17(18)19)5-6-15(12)20-10-14-4-3-7-21-14/h3-8,11,16H,9-10H2,1-2H3
InChIKeyJZOLHHFNSJCVDO-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.73
Rot. Bonds7

About N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine

N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine (PubChem CID 60889783) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
PubChem CID60889783
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc([N+](=O)[O-])ccc1OCc1cccs1
InChIInChI=1S/C15H18N2O3S/c1-11(2)16-9-12-8-13(17(18)19)5-6-15(12)20-10-14-4-3-7-21-14/h3-8,11,16H,9-10H2,1-2H3
InChIKeyJZOLHHFNSJCVDO-UHFFFAOYSA-N
XLogP3.73
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
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

N-[[5-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 63326619
(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 104890213
N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
CID 54939521
2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889980
N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 63775464
5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile
CID 113324298
1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60657605
1-[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 60882008
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
N-[[6-methyl-3-(thiophen-2-ylmethoxy)-2-pyridinyl]methyl]propan-2-amine
CID 79151007
N-[[2-[2-(thiophen-2-ylmethoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 62484389

Frequently Asked Questions

What is the IUPAC name of N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine (CID 60889783) is N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1cc([N+](=O)[O-])ccc1OCc1cccs1.
What is the InChIKey of N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is JZOLHHFNSJCVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-11(2)16-9-12-8-13(17(18)19)5-6-15(12)20-10-14-4-3-7-21-14/h3-8,11,16H,9-10H2,1-2H3.
What are the key properties of N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine?
N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 306.39 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 60889783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).