1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine

C14H17N3O3S — CID 3945437

IUPAC1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
SMILESCCOc1c(-c2csc(CNC)n2)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-4-20-14-10(5-9(2)6-12(14)17(18)19)11-8-21-13(16-11)7-15-3/h5-6,8,15H,4,7H2,1-3H3
InChIKeyMKJVHFRSBCIDSK-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.14
Rot. Bonds6

About 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine

1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine (PubChem CID 3945437) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
PubChem CID3945437
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
SMILESCCOc1c(-c2csc(CNC)n2)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-4-20-14-10(5-9(2)6-12(14)17(18)19)11-8-21-13(16-11)7-15-3/h5-6,8,15H,4,7H2,1-3H3
InChIKeyMKJVHFRSBCIDSK-UHFFFAOYSA-N
XLogP3.14
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.14
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

1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558718
N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 62544163
1-[4-(4-ethoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 4309550
1-[4-(5-tert-butyl-2,3-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 3561586
[4-(2-ethoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]methanamine
CID 5039538
2-[6-(2-ethoxy-5-methyl-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3564336
1-[4-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 4022868
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
1-[4-(4-tert-butyl-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 3570184
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
CID 3933377
2-(2-amino-1,3-thiazol-4-yl)-4-methyl-6-nitrophenol
CID 4058328
3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
CID 80725077

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine (CID 3945437) is 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine is CCOc1c(-c2csc(CNC)n2)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine?
The InChIKey is MKJVHFRSBCIDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-4-20-14-10(5-9(2)6-12(14)17(18)19)11-8-21-13(16-11)7-15-3/h5-6,8,15H,4,7H2,1-3H3.
What are the key properties of 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine?
1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine has a molecular weight of 307.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 3945437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).