4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide

C13H18N4O3 — CID 115308107

IUPAC4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide
SMILESCC(CN)(Nc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H18N4O3/c1-13(7-14,9-3-4-9)16-10-5-2-8(12(15)18)6-11(10)17(19)20/h2,5-6,9,16H,3-4,7,14H2,1H3,(H2,15,18)
InChIKeyDCSAREGIFQPSKZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.23
Rot. Bonds6

About 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide

4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide (PubChem CID 115308107) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide
PubChem CID115308107
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide
SMILESCC(CN)(Nc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H18N4O3/c1-13(7-14,9-3-4-9)16-10-5-2-8(12(15)18)6-11(10)17(19)20/h2,5-6,9,16H,3-4,7,14H2,1H3,(H2,15,18)
InChIKeyDCSAREGIFQPSKZ-UHFFFAOYSA-N
XLogP1.23
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339
4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile
CID 115308161
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
CID 43400441
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine
CID 115308242
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
N-(1-amino-2-cyclopropylpropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737293

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide (CID 115308107) is 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide is CC(CN)(Nc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide?
The InChIKey is DCSAREGIFQPSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-13(7-14,9-3-4-9)16-10-5-2-8(12(15)18)6-11(10)17(19)20/h2,5-6,9,16H,3-4,7,14H2,1H3,(H2,15,18).
What are the key properties of 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide?
4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide is sourced from PubChem (CID 115308107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).