3-(3-amino-5-nitroanilino)-N-methylpropanamide

C10H14N4O3 — CID 80819210

IUPAC3-(3-amino-5-nitroanilino)-N-methylpropanamide
SMILESCNC(=O)CCNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N4O3/c1-12-10(15)2-3-13-8-4-7(11)5-9(6-8)14(16)17/h4-6,13H,2-3,11H2,1H3,(H,12,15)
InChIKeyKSFYDIHJLJQVIY-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.73
Rot. Bonds5

About 3-(3-amino-5-nitroanilino)-N-methylpropanamide

3-(3-amino-5-nitroanilino)-N-methylpropanamide (PubChem CID 80819210) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-(3-amino-5-nitroanilino)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-amino-5-nitroanilino)-N-methylpropanamide
PubChem CID80819210
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name3-(3-amino-5-nitroanilino)-N-methylpropanamide
SMILESCNC(=O)CCNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N4O3/c1-12-10(15)2-3-13-8-4-7(11)5-9(6-8)14(16)17/h4-6,13H,2-3,11H2,1H3,(H,12,15)
InChIKeyKSFYDIHJLJQVIY-UHFFFAOYSA-N
XLogP0.73
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
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

ethyl 3-(3-amino-5-nitroanilino)propanoate
CID 80817127
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710
3-(3-amino-5-nitroanilino)-2-hydroxypropanamide
CID 106178890
5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80812739
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
CID 80851148
5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine
CID 114169910
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345
3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80804045

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-nitroanilino)-N-methylpropanamide?
The IUPAC name of 3-(3-amino-5-nitroanilino)-N-methylpropanamide (CID 80819210) is 3-(3-amino-5-nitroanilino)-N-methylpropanamide.
What is the SMILES notation for 3-(3-amino-5-nitroanilino)-N-methylpropanamide?
The canonical SMILES for 3-(3-amino-5-nitroanilino)-N-methylpropanamide is CNC(=O)CCNc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-amino-5-nitroanilino)-N-methylpropanamide?
The InChIKey is KSFYDIHJLJQVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-12-10(15)2-3-13-8-4-7(11)5-9(6-8)14(16)17/h4-6,13H,2-3,11H2,1H3,(H,12,15).
What are the key properties of 3-(3-amino-5-nitroanilino)-N-methylpropanamide?
3-(3-amino-5-nitroanilino)-N-methylpropanamide has a molecular weight of 238.25 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-nitroanilino)-N-methylpropanamide is sourced from PubChem (CID 80819210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).