N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine

C16H18N2O3S — CID 119126541

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
SMILESCOc1ccc(CNCCSc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3S/c1-21-16-8-7-13(11-15(16)18(19)20)12-17-9-10-22-14-5-3-2-4-6-14/h2-8,11,17H,9-10,12H2,1H3
InChIKeyBCCQKEFNJVGPAE-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.49
Rot. Bonds8

About N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine

N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine (PubChem CID 119126541) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
PubChem CID119126541
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
SMILESCOc1ccc(CNCCSc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3S/c1-21-16-8-7-13(11-15(16)18(19)20)12-17-9-10-22-14-5-3-2-4-6-14/h2-8,11,17H,9-10,12H2,1H3
InChIKeyBCCQKEFNJVGPAE-UHFFFAOYSA-N
XLogP3.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.49
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'}

Analyze N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 65021993
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62843985
5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
CID 119124851
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide
CID 119124839

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine (CID 119126541) is N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine is COc1ccc(CNCCSc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine?
The InChIKey is BCCQKEFNJVGPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-16-8-7-13(11-15(16)18(19)20)12-17-9-10-22-14-5-3-2-4-6-14/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine?
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine has a molecular weight of 318.40 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 119126541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).