N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline

C16H18N2O3 — CID 43212565

IUPACN-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1cc(C)cc(C)c1
InChIInChI=1S/C16H18N2O3/c1-11-6-12(2)8-14(7-11)17-10-13-9-15(18(19)20)4-5-16(13)21-3/h4-9,17H,10H2,1-3H3
InChIKeyCQHOPZVYQIKODU-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.83
Rot. Bonds5

About N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline

N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline (PubChem CID 43212565) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
PubChem CID43212565
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1cc(C)cc(C)c1
InChIInChI=1S/C16H18N2O3/c1-11-6-12(2)8-14(7-11)17-10-13-9-15(18(19)20)4-5-16(13)21-3/h4-9,17H,10H2,1-3H3
InChIKeyCQHOPZVYQIKODU-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

3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline
CID 112798558
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline (CID 43212565) is N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline is COc1ccc([N+](=O)[O-])cc1CNc1cc(C)cc(C)c1.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline?
The InChIKey is CQHOPZVYQIKODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-6-12(2)8-14(7-11)17-10-13-9-15(18(19)20)4-5-16(13)21-3/h4-9,17H,10H2,1-3H3.
What are the key properties of N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline?
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-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-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline is sourced from PubChem (CID 43212565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).