4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide

C12H18N4O3 — CID 63727577

IUPAC4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O3/c1-14(2)6-7-15(3)12(17)9-4-5-10(13)11(8-9)16(18)19/h4-5,8H,6-7,13H2,1-3H3
InChIKeySPTHFJJCXHWYRN-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.81
Rot. Bonds5

About 4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide

4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide (PubChem CID 63727577) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
PubChem CID63727577
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O3/c1-14(2)6-7-15(3)12(17)9-4-5-10(13)11(8-9)16(18)19/h4-5,8H,6-7,13H2,1-3H3
InChIKeySPTHFJJCXHWYRN-UHFFFAOYSA-N
XLogP0.81
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 27795603
4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 63861542
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 109388408
4-amino-N-[(2,4-difluorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 38220259
4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 46402417
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide
CID 61409579
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
4-amino-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 27807402
4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide
CID 52692671

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide (CID 63727577) is 4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide is CN(C)CCN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide?
The InChIKey is SPTHFJJCXHWYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-14(2)6-7-15(3)12(17)9-4-5-10(13)11(8-9)16(18)19/h4-5,8H,6-7,13H2,1-3H3.
What are the key properties of 4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide?
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 63727577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).