N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine

C15H15ClN2O2S — CID 60975333

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCCSc2ccccc2)c1
InChIInChI=1S/C15H15ClN2O2S/c16-15-7-6-13(18(19)20)10-12(15)11-17-8-9-21-14-4-2-1-3-5-14/h1-7,10,17H,8-9,11H2
InChIKeySQBJBASQJKTMER-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.13
Rot. Bonds7

About N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine (PubChem CID 60975333) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine
PubChem CID60975333
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCCSc2ccccc2)c1
InChIInChI=1S/C15H15ClN2O2S/c16-15-7-6-13(18(19)20)10-12(15)11-17-8-9-21-14-4-2-1-3-5-14/h1-7,10,17H,8-9,11H2
InChIKeySQBJBASQJKTMER-UHFFFAOYSA-N
XLogP4.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43462250
2-[(2-chloro-5-nitrophenyl)methylamino]-1-phenylethanol
CID 43499152
2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976525
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43462346
N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62312822
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine (CID 60975333) is N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine is O=[N+]([O-])c1ccc(Cl)c(CNCCSc2ccccc2)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine?
The InChIKey is SQBJBASQJKTMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c16-15-7-6-13(18(19)20)10-12(15)11-17-8-9-21-14-4-2-1-3-5-14/h1-7,10,17H,8-9,11H2.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine has a molecular weight of 322.82 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 60975333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).