N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine

C13H14ClN3O2S — CID 106045010

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(CCNCc2c(Cl)cccc2[N+](=O)[O-])cs1
InChIInChI=1S/C13H14ClN3O2S/c1-9-16-10(8-20-9)5-6-15-7-11-12(14)3-2-4-13(11)17(18)19/h2-4,8,15H,5-7H2,1H3
InChIKeyKXSWDUSCXDHJEC-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.35
Rot. Bonds6

About N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine

N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine (PubChem CID 106045010) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
PubChem CID106045010
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(CCNCc2c(Cl)cccc2[N+](=O)[O-])cs1
InChIInChI=1S/C13H14ClN3O2S/c1-9-16-10(8-20-9)5-6-15-7-11-12(14)3-2-4-13(11)17(18)19/h2-4,8,15H,5-7H2,1H3
InChIKeyKXSWDUSCXDHJEC-UHFFFAOYSA-N
XLogP3.35
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.35
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-[(2-chlorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 113222746
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 60960976
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106039505
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
N-[(2-chloro-6-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 63746803
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
N-[(2-chloro-6-nitrophenyl)methyl]-1-pyridin-2-ylmethanamine
CID 63746291
N-[[2-chloro-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 114319395
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 102609539
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine (CID 106045010) is N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine is Cc1nc(CCNCc2c(Cl)cccc2[N+](=O)[O-])cs1.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The InChIKey is KXSWDUSCXDHJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-9-16-10(8-20-9)5-6-15-7-11-12(14)3-2-4-13(11)17(18)19/h2-4,8,15H,5-7H2,1H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 311.79 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 106045010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).