5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride

C13H17ClN4O2S — CID 120905813

IUPAC5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCN(CCc1cccc([N+](=O)[O-])c1)Cc1cnc(N)s1.Cl
InChIInChI=1S/C13H16N4O2S.ClH/c1-16(9-12-8-15-13(14)20-12)6-5-10-3-2-4-11(7-10)17(18)19;/h2-4,7-8H,5-6,9H2,1H3,(H2,14,15);1H
InChIKeySNTKBQCOEFUBTD-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.73
Rot. Bonds6

About 5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride

5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride (PubChem CID 120905813) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.82 g/mol. Its IUPAC name is 5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride
PubChem CID120905813
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.82 g/mol
Exact Mass328.08
IUPAC Name5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCN(CCc1cccc([N+](=O)[O-])c1)Cc1cnc(N)s1.Cl
InChIInChI=1S/C13H16N4O2S.ClH/c1-16(9-12-8-15-13(14)20-12)6-5-10-3-2-4-11(7-10)17(18)19;/h2-4,7-8H,5-6,9H2,1H3,(H2,14,15);1H
InChIKeySNTKBQCOEFUBTD-UHFFFAOYSA-N
XLogP2.73
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.73
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

5-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-1,3-thiazol-2-amine
CID 79772147
5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine
CID 120899158
5-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-amine
CID 79771856
5-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120904268
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
5-[[methyl-[(4-methylsulfonylphenyl)methyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120900901
5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897486
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
5-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120898326
N-[(2-amino-1,3-thiazol-5-yl)methyl]-N-methyl-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 120902202
5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120902294
5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897808

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride (CID 120905813) is 5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride is CN(CCc1cccc([N+](=O)[O-])c1)Cc1cnc(N)s1.Cl.
What is the InChIKey of 5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is SNTKBQCOEFUBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S.ClH/c1-16(9-12-8-15-13(14)20-12)6-5-10-3-2-4-11(7-10)17(18)19;/h2-4,7-8H,5-6,9H2,1H3,(H2,14,15);1H.
What are the key properties of 5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride?
5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 328.82 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-[2-(3-nitrophenyl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 120905813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).