2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine

C13H19N3O2 — CID 115308242

IUPAC2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine
SMILESCc1cc(NC(C)(CN)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-9-7-11(5-6-12(9)16(17)18)15-13(2,8-14)10-3-4-10/h5-7,10,15H,3-4,8,14H2,1-2H3
InChIKeyCOLWYDIEYBFZJQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.44
Rot. Bonds5

About 2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine

2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine (PubChem CID 115308242) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine
PubChem CID115308242
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine
SMILESCc1cc(NC(C)(CN)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-9-7-11(5-6-12(9)16(17)18)15-13(2,8-14)10-3-4-10/h5-7,10,15H,3-4,8,14H2,1-2H3
InChIKeyCOLWYDIEYBFZJQ-UHFFFAOYSA-N
XLogP2.44
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
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

4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile
CID 115308161
2-cyclopropyl-2-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 115553955
2-cyclopropyl-2-N-(6-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 113283619
N-(2-cyclohexylethyl)-3-methyl-4-nitroaniline
CID 55223628
4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide
CID 115308107
2-cyclopropyl-2-N-(8-nitroquinolin-5-yl)propane-1,2-diamine
CID 115308115
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
CID 115886083
2-N-(5-chloro-3-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 115308283
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline
CID 61012733
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 104508299
2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
CID 65266332

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine (CID 115308242) is 2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine is Cc1cc(NC(C)(CN)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine?
The InChIKey is COLWYDIEYBFZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-7-11(5-6-12(9)16(17)18)15-13(2,8-14)10-3-4-10/h5-7,10,15H,3-4,8,14H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine?
2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine has a molecular weight of 249.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 115308242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).