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

C12H12ClN3O2S — CID 78998635

IUPAC1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1csc(CNCc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12ClN3O2S/c1-8-7-19-12(15-8)6-14-5-9-4-10(13)2-3-11(9)16(17)18/h2-4,7,14H,5-6H2,1H3
InChIKeySNOFBWSEFUMESI-UHFFFAOYSA-N
MW297.77 g/mol
LogP3.30
Rot. Bonds5

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

1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine (PubChem CID 78998635) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
PubChem CID78998635
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1csc(CNCc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12ClN3O2S/c1-8-7-19-12(15-8)6-14-5-9-4-10(13)2-3-11(9)16(17)18/h2-4,7,14H,5-6H2,1H3
InChIKeySNOFBWSEFUMESI-UHFFFAOYSA-N
XLogP3.30
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 66222628
1-(4-chloro-2-methylphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 104853912
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
6-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 81137942
1-(4-chlorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 60759989
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749079
N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78998840
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527984
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine (CID 78998635) is 1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine is Cc1csc(CNCc2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The InChIKey is SNOFBWSEFUMESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-8-7-19-12(15-8)6-14-5-9-4-10(13)2-3-11(9)16(17)18/h2-4,7,14H,5-6H2,1H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine has a molecular weight of 297.77 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 78998635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).