N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline

C17H21N3O2 — CID 133274058

IUPACN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline
SMILESCCN(C)Cc1cccc(CNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H21N3O2/c1-3-19(2)13-15-6-4-5-14(11-15)12-18-16-7-9-17(10-8-16)20(21)22/h4-11,18H,3,12-13H2,1-2H3
InChIKeyMNCGZORNUVMRIL-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.66
Rot. Bonds7

About N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline

N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline (PubChem CID 133274058) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline
PubChem CID133274058
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline
SMILESCCN(C)Cc1cccc(CNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H21N3O2/c1-3-19(2)13-15-6-4-5-14(11-15)12-18-16-7-9-17(10-8-16)20(21)22/h4-11,18H,3,12-13H2,1-2H3
InChIKeyMNCGZORNUVMRIL-UHFFFAOYSA-N
XLogP3.66
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.66
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

N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide
CID 52679230
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 47787642
N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
CID 133278069
benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 174445596
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62418750
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
N-[3-[(4-nitroanilino)methyl]phenyl]furan-2-carboxamide
CID 32878628
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 62419099
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline?
The IUPAC name of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline (CID 133274058) is N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline.
What is the SMILES notation for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline?
The canonical SMILES for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline is CCN(C)Cc1cccc(CNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline?
The InChIKey is MNCGZORNUVMRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-19(2)13-15-6-4-5-14(11-15)12-18-16-7-9-17(10-8-16)20(21)22/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline?
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline has a molecular weight of 299.37 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline is sourced from PubChem (CID 133274058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).