N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline

C16H18N2O3 — CID 81145275

IUPACN-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
SMILESCOc1cc(CNc2ccc(C)c(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-11-4-5-14(6-12(11)2)17-10-13-7-15(18(19)20)9-16(8-13)21-3/h4-9,17H,10H2,1-3H3
InChIKeyPAGAUBJHKGIUAW-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.83
Rot. Bonds5

About N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline

N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline (PubChem CID 81145275) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
PubChem CID81145275
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
SMILESCOc1cc(CNc2ccc(C)c(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-11-4-5-14(6-12(11)2)17-10-13-7-15(18(19)20)9-16(8-13)21-3/h4-9,17H,10H2,1-3H3
InChIKeyPAGAUBJHKGIUAW-UHFFFAOYSA-N
XLogP3.83
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.83
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

4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
CID 81144956
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
CID 81145796
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 81146123
2,4-dichloro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146124
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
CID 115980233

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline?
The IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline (CID 81145275) is N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline is COc1cc(CNc2ccc(C)c(C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline?
The InChIKey is PAGAUBJHKGIUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-4-5-14(6-12(11)2)17-10-13-7-15(18(19)20)9-16(8-13)21-3/h4-9,17H,10H2,1-3H3.
What are the key properties of N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline?
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline has a molecular weight of 286.33 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline is sourced from PubChem (CID 81145275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).