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

C13H17N3O3 — CID 63861542

IUPAC4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
SMILESCC1CC1CN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-8-5-10(8)7-15(2)13(17)9-3-4-11(14)12(6-9)16(18)19/h3-4,6,8,10H,5,7,14H2,1-2H3
InChIKeyIXZNYJPPYNCATN-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.90
Rot. Bonds4

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

4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide (PubChem CID 63861542) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
PubChem CID63861542
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
SMILESCC1CC1CN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-8-5-10(8)7-15(2)13(17)9-3-4-11(14)12(6-9)16(18)19/h3-4,6,8,10H,5,7,14H2,1-2H3
InChIKeyIXZNYJPPYNCATN-UHFFFAOYSA-N
XLogP1.90
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-(trifluoromethyl)benzamide
CID 63862980
5-hydroxy-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 102741846
3-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 63879392
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzamide
CID 63656778
4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
CID 40939810
3-amino-N-(cyclohexylmethyl)-N-methyl-4-nitrobenzamide
CID 62681600
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 63865891
4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
CID 99637269
N-[(2-hydroxycyclopentyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 109399669
4-amino-N-methyl-N-(1-methylpiperidin-3-yl)-3-nitrobenzamide
CID 62540889
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 109388408

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide (CID 63861542) is 4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide is CC1CC1CN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide?
The InChIKey is IXZNYJPPYNCATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-5-10(8)7-15(2)13(17)9-3-4-11(14)12(6-9)16(18)19/h3-4,6,8,10H,5,7,14H2,1-2H3.
What are the key properties of 4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide?
4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide has a molecular weight of 263.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 63861542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).