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

C12H13N3O2S — CID 63829172

IUPACN-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCc2cscn2)c1
InChIInChI=1S/C12H13N3O2S/c16-15(17)12-3-1-2-10(6-12)7-13-5-4-11-8-18-9-14-11/h1-3,6,8-9,13H,4-5,7H2
InChIKeyWNDDCRPNMGSAOO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.38
Rot. Bonds6

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

N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (PubChem CID 63829172) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
PubChem CID63829172
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCc2cscn2)c1
InChIInChI=1S/C12H13N3O2S/c16-15(17)12-3-1-2-10(6-12)7-13-5-4-11-8-18-9-14-11/h1-3,6,8-9,13H,4-5,7H2
InChIKeyWNDDCRPNMGSAOO-UHFFFAOYSA-N
XLogP2.38
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.38
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

N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115526517
6-[[(3-nitrophenyl)methylamino]methyl]pyridin-3-ol
CID 79794001
N-[(3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744689
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
2-methyl-4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 63824138
1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 55150037
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294132
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81145010
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 66473626
2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63823726

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (CID 63829172) is N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is O=[N+]([O-])c1cccc(CNCCc2cscn2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is WNDDCRPNMGSAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-15(17)12-3-1-2-10(6-12)7-13-5-4-11-8-18-9-14-11/h1-3,6,8-9,13H,4-5,7H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 263.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 63829172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).