1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine

C14H17N3O3S — CID 61484657

IUPAC1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine
SMILESCCc1nc(COc2ccc(CNC)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C14H17N3O3S/c1-3-14-16-11(9-21-14)8-20-13-5-4-10(7-15-2)6-12(13)17(18)19/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyCLGHEYOHPLUZMM-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.91
Rot. Bonds7

About 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine

1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine (PubChem CID 61484657) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine
PubChem CID61484657
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine
SMILESCCc1nc(COc2ccc(CNC)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C14H17N3O3S/c1-3-14-16-11(9-21-14)8-20-13-5-4-10(7-15-2)6-12(13)17(18)19/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyCLGHEYOHPLUZMM-UHFFFAOYSA-N
XLogP2.91
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 61487544
1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 54955994
1-[2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-fluorophenyl]-N-methylmethanamine
CID 107695414
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665
N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
CID 60881810
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
1-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]-N-methylmethanamine
CID 60883684
N,N-diethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]ethanamine
CID 43277714
2-[(4-fluorophenoxy)methyl]-4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazole
CID 16960575
1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 46535229
2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole
CID 130435053

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine (CID 61484657) is 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine is CCc1nc(COc2ccc(CNC)cc2[N+](=O)[O-])cs1.
What is the InChIKey of 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine?
The InChIKey is CLGHEYOHPLUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-14-16-11(9-21-14)8-20-13-5-4-10(7-15-2)6-12(13)17(18)19/h4-6,9,15H,3,7-8H2,1-2H3.
What are the key properties of 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine?
1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine has a molecular weight of 307.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine is sourced from PubChem (CID 61484657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).