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

C12H12ClN3O2S — CID 61282617

IUPAC1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1nc(CNCc2cc([N+](=O)[O-])ccc2Cl)cs1
InChIInChI=1S/C12H12ClN3O2S/c1-8-15-10(7-19-8)6-14-5-9-4-11(16(17)18)2-3-12(9)13/h2-4,7,14H,5-6H2,1H3
InChIKeyYUXAPVVKUNDTHI-UHFFFAOYSA-N
MW297.77 g/mol
LogP3.30
Rot. Bonds5

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

1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (PubChem CID 61282617) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
PubChem CID61282617
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1nc(CNCc2cc([N+](=O)[O-])ccc2Cl)cs1
InChIInChI=1S/C12H12ClN3O2S/c1-8-15-10(7-19-8)6-14-5-9-4-11(16(17)18)2-3-12(9)13/h2-4,7,14H,5-6H2,1H3
InChIKeyYUXAPVVKUNDTHI-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

2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61283007
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379750
2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
CID 47282320
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 110717463
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
CID 60918995
N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 62316745
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide
CID 38163378
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 60960976

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (CID 61282617) is 1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is Cc1nc(CNCc2cc([N+](=O)[O-])ccc2Cl)cs1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The InChIKey is YUXAPVVKUNDTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-8-15-10(7-19-8)6-14-5-9-4-11(16(17)18)2-3-12(9)13/h2-4,7,14H,5-6H2,1H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-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-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is sourced from PubChem (CID 61282617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).