N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine

C15H15ClN2O2S — CID 81160174

IUPACN-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H15ClN2O2S/c1-2-17-10-11-7-8-14(12(16)9-11)21-15-6-4-3-5-13(15)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyRPYTVXSIGOVNDA-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.51
Rot. Bonds6

About N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine

N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine (PubChem CID 81160174) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine
PubChem CID81160174
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC NameN-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H15ClN2O2S/c1-2-17-10-11-7-8-14(12(16)9-11)21-15-6-4-3-5-13(15)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyRPYTVXSIGOVNDA-UHFFFAOYSA-N
XLogP4.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.51
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-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
CID 62910973
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159251
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
CID 91880583
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 81160613
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834
N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 81159850
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol
CID 81160010
N-[(2-chlorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222892
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine (CID 81160174) is N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine is CCNCc1ccc(Sc2ccccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is RPYTVXSIGOVNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-2-17-10-11-7-8-14(12(16)9-11)21-15-6-4-3-5-13(15)18(19)20/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 322.82 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 81160174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).