cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium

C14H21N2O2+ — CID 6935492

IUPACcyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium
SMILESCCC[NH+](Cc1cccc([N+](=O)[O-])c1)CC1CC1
InChIInChI=1S/C14H20N2O2/c1-2-8-15(10-12-6-7-12)11-13-4-3-5-14(9-13)16(17)18/h3-5,9,12H,2,6-8,10-11H2,1H3/p+1
InChIKeyPMQUXAXPFASEMA-UHFFFAOYSA-O
MW249.33 g/mol
LogP1.80
Rot. Bonds7

About cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium

cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium (PubChem CID 6935492) has the molecular formula C14H21N2O2+ and a molecular weight of 249.33 g/mol. Its IUPAC name is cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium.

Molecular Properties

Compound Namecyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium
PubChem CID6935492
Molecular FormulaC14H21N2O2+
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Namecyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium
SMILESCCC[NH+](Cc1cccc([N+](=O)[O-])c1)CC1CC1
InChIInChI=1S/C14H20N2O2/c1-2-8-15(10-12-6-7-12)11-13-4-3-5-14(9-13)16(17)18/h3-5,9,12H,2,6-8,10-11H2,1H3/p+1
InChIKeyPMQUXAXPFASEMA-UHFFFAOYSA-O
XLogP1.80
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423673
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
[4-[(3-nitrophenyl)methoxy]cyclohexyl]methanol
CID 106825310
1-cyclopropyl-3-(3-nitrophenyl)propan-1-ol
CID 63354561
1-cyclopropyl-3-(3-nitrophenyl)-N-propylpropan-1-amine
CID 63355258
N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene
CID 90317395
4-methyl-1-[(3-nitrophenyl)methyl]cyclohexan-1-amine
CID 65419636

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium?
The IUPAC name of cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium (CID 6935492) is cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium.
What is the SMILES notation for cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium?
The canonical SMILES for cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium is CCC[NH+](Cc1cccc([N+](=O)[O-])c1)CC1CC1.
What is the InChIKey of cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium?
The InChIKey is PMQUXAXPFASEMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O2/c1-2-8-15(10-12-6-7-12)11-13-4-3-5-14(9-13)16(17)18/h3-5,9,12H,2,6-8,10-11H2,1H3/p+1.
What are the key properties of cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium?
cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium has a molecular weight of 249.33 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium is sourced from PubChem (CID 6935492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).