1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

C13H17ClN2O2S — CID 80722454

IUPAC1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2c(Cl)cccc2[N+](=O)[O-])CCCS1
InChIInChI=1S/C13H17ClN2O2S/c1-13(6-3-7-19-13)9-15-8-10-11(14)4-2-5-12(10)16(17)18/h2,4-5,15H,3,6-9H2,1H3
InChIKeyPSXKQAYRUQYBDN-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.62
Rot. Bonds5

About 1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 80722454) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID80722454
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2c(Cl)cccc2[N+](=O)[O-])CCCS1
InChIInChI=1S/C13H17ClN2O2S/c1-13(6-3-7-19-13)9-15-8-10-11(14)4-2-5-12(10)16(17)18/h2,4-5,15H,3,6-9H2,1H3
InChIKeyPSXKQAYRUQYBDN-UHFFFAOYSA-N
XLogP3.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-6-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 113313226
1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65111747
1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 107163551
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
CID 80726014
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79357939
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985
2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide
CID 115936896
N-[(2-chloro-6-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358443
N-(2,6-dichlorophenyl)-2-[(2-methylthiolan-2-yl)methylamino]acetamide
CID 80723780
N-[(2-chloro-6-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 63746803

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 80722454) is 1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is CC1(CNCc2c(Cl)cccc2[N+](=O)[O-])CCCS1.
What is the InChIKey of 1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is PSXKQAYRUQYBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-13(6-3-7-19-13)9-15-8-10-11(14)4-2-5-12(10)16(17)18/h2,4-5,15H,3,6-9H2,1H3.
What are the key properties of 1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 300.81 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 80722454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).