N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline

C17H21N3O3 — CID 133385941

IUPACN-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline
SMILESCOc1cc(N(C)Cc2cccc(N(C)C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O3/c1-18(2)14-7-5-6-13(10-14)12-19(3)15-8-9-16(20(21)22)17(11-15)23-4/h5-11H,12H2,1-4H3
InChIKeyFHKRVPSPJIXRFU-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.31
Rot. Bonds6

About N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline

N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline (PubChem CID 133385941) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline
PubChem CID133385941
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline
SMILESCOc1cc(N(C)Cc2cccc(N(C)C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O3/c1-18(2)14-7-5-6-13(10-14)12-19(3)15-8-9-16(20(21)22)17(11-15)23-4/h5-11H,12H2,1-4H3
InChIKeyFHKRVPSPJIXRFU-UHFFFAOYSA-N
XLogP3.31
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
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

N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline
CID 133385896
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 115557735
N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 144693023
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
N-(2,6-dimethylphenyl)-2-(3-methoxy-N-methyl-4-nitroanilino)acetamide
CID 133334396
N,N-dimethyl-3-[(N-methylanilino)methyl]aniline
CID 99811191
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane
CID 145314408
4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
CID 62208050
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylaniline
CID 62971006
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 107348273

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline?
The IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline (CID 133385941) is N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline is COc1cc(N(C)Cc2cccc(N(C)C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline?
The InChIKey is FHKRVPSPJIXRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-18(2)14-7-5-6-13(10-14)12-19(3)15-8-9-16(20(21)22)17(11-15)23-4/h5-11H,12H2,1-4H3.
What are the key properties of N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline?
N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline has a molecular weight of 315.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline is sourced from PubChem (CID 133385941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).