N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline

C16H18N2O4S — CID 97236732

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
SMILESCOc1ccc(CNc2cccc(C[S@@](C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-22-16-7-6-12(9-15(16)18(19)20)10-17-14-5-3-4-13(8-14)11-23(2)21/h3-9,17H,10-11H2,1-2H3/t23-/m1/s1
InChIKeyALVVGBKAMBIFPM-HSZRJFAPSA-N
MW334.40 g/mol
LogP3.09
Rot. Bonds7

About N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline

N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline (PubChem CID 97236732) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
PubChem CID97236732
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
SMILESCOc1ccc(CNc2cccc(C[S@@](C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-22-16-7-6-12(9-15(16)18(19)20)10-17-14-5-3-4-13(8-14)11-23(2)21/h3-9,17H,10-11H2,1-2H3/t23-/m1/s1
InChIKeyALVVGBKAMBIFPM-HSZRJFAPSA-N
XLogP3.09
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 75385107
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline
CID 71913653
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 28969175
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 119124848
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 71997901
2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81229652
5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol
CID 43790689

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline (CID 97236732) is N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline is COc1ccc(CNc2cccc(C[S@@](C)=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline?
The InChIKey is ALVVGBKAMBIFPM-HSZRJFAPSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-22-16-7-6-12(9-15(16)18(19)20)10-17-14-5-3-4-13(8-14)11-23(2)21/h3-9,17H,10-11H2,1-2H3/t23-/m1/s1.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline?
N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline has a molecular weight of 334.40 g/mol, XLogP of 3.09, 7 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]-3-[[(R)-methylsulfinyl]methyl]aniline is sourced from PubChem (CID 97236732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).