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

C14H17N3O3S — CID 115680188

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCOc1ccc(CNC(C)c2ncc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-9-7-16-14(21-9)10(2)15-8-11-4-5-13(20-3)12(6-11)17(18)19/h4-7,10,15H,8H2,1-3H3
InChIKeyIVMSKNKIGQERLV-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.22
Rot. Bonds6

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

N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 115680188) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID115680188
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCOc1ccc(CNC(C)c2ncc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-9-7-16-14(21-9)10(2)15-8-11-4-5-13(20-3)12(6-11)17(18)19/h4-7,10,15H,8H2,1-3H3
InChIKeyIVMSKNKIGQERLV-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680224
1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 115680252
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
N-[[4-(methoxymethyl)phenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680140
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate
CID 104579959
N-[(3-bromo-4-methylphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 113344561
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 115681229
N-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 112696993
N-[(3,5-dimethylphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 112696986

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine (CID 115680188) is N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine is COc1ccc(CNC(C)c2ncc(C)s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is IVMSKNKIGQERLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-7-16-14(21-9)10(2)15-8-11-4-5-13(20-3)12(6-11)17(18)19/h4-7,10,15H,8H2,1-3H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 307.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 115680188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).