N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine

C14H16N2O3S — CID 62056067

IUPACN-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
SMILESCc1ccc(CNCCOc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N2O3S/c1-11-2-7-14(20-11)10-15-8-9-19-13-5-3-12(4-6-13)16(17)18/h2-7,15H,8-10H2,1H3
InChIKeyDLRXACPHBUKLPG-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.13
Rot. Bonds7

About N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine

N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine (PubChem CID 62056067) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
PubChem CID62056067
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
SMILESCc1ccc(CNCCOc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N2O3S/c1-11-2-7-14(20-11)10-15-8-9-19-13-5-3-12(4-6-13)16(17)18/h2-7,15H,8-10H2,1H3
InChIKeyDLRXACPHBUKLPG-UHFFFAOYSA-N
XLogP3.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

2-(4-ethylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62572739
2-(4-methylsulfanylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 63648590
2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732409
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106372327
2-[4-(2-methoxyethyl)phenoxy]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62597904
2-(4-butan-2-ylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 107668554
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
CID 55173713
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 114699646
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine (CID 62056067) is N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine is Cc1ccc(CNCCOc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
The InChIKey is DLRXACPHBUKLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-11-2-7-14(20-11)10-15-8-9-19-13-5-3-12(4-6-13)16(17)18/h2-7,15H,8-10H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine?
N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine has a molecular weight of 292.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine is sourced from PubChem (CID 62056067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).