2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline

C16H19N3O2 — CID 43750052

IUPAC2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline
SMILESCN(C)Cc1ccccc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O2/c1-18(2)12-14-5-3-4-6-16(14)17-11-13-7-9-15(10-8-13)19(20)21/h3-10,17H,11-12H2,1-2H3
InChIKeyHHDQKKNWBFYAQG-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.27
Rot. Bonds6

About 2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline

2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 43750052) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline
PubChem CID43750052
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline
SMILESCN(C)Cc1ccccc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O2/c1-18(2)12-14-5-3-4-6-16(14)17-11-13-7-9-15(10-8-13)19(20)21/h3-10,17H,11-12H2,1-2H3
InChIKeyHHDQKKNWBFYAQG-UHFFFAOYSA-N
XLogP3.27
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.27
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

2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812213
N-[[4-(difluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]aniline
CID 115523780
3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
CID 43739674
2-[(dimethylamino)methyl]-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104749132
2-[(dimethylamino)methyl]-N-[(3-methylphenyl)methyl]aniline
CID 43435902
N-[(3-chloro-4-methylphenyl)methyl]-2-[(dimethylamino)methyl]aniline
CID 106816557
2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]aniline
CID 43750090
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
CID 103478097
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
CID 43226805
2-[(dimethylamino)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936614

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of 2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline (CID 43750052) is 2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline is CN(C)Cc1ccccc1NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is HHDQKKNWBFYAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18(2)12-14-5-3-4-6-16(14)17-11-13-7-9-15(10-8-13)19(20)21/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline?
2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline has a molecular weight of 285.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43750052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).