3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane

C22H25N5O2 — CID 145051173

IUPAC3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane
SMILESCC(C)[N+](=O)[O-].N#Cc1ccc(-c2ccc(-n3ccnc3)cc2)c(CCCN)c1
InChIInChI=1S/C19H18N4.C3H7NO2/c20-9-1-2-17-12-15(13-21)3-8-19(17)16-4-6-18(7-5-16)23-11-10-22-14-23;1-3(2)4(5)6/h3-8,10-12,14H,1-2,9,20H2;3H,1-2H3
InChIKeyAEEBHKDGCSESAC-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.97
Rot. Bonds6

About 3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane

3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane (PubChem CID 145051173) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane.

Molecular Properties

Compound Name3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane
PubChem CID145051173
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane
SMILESCC(C)[N+](=O)[O-].N#Cc1ccc(-c2ccc(-n3ccnc3)cc2)c(CCCN)c1
InChIInChI=1S/C19H18N4.C3H7NO2/c20-9-1-2-17-12-15(13-21)3-8-19(17)16-4-6-18(7-5-16)23-11-10-22-14-23;1-3(2)4(5)6/h3-8,10-12,14H,1-2,9,20H2;3H,1-2H3
InChIKeyAEEBHKDGCSESAC-UHFFFAOYSA-N
XLogP3.97
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane?
The IUPAC name of 3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane (CID 145051173) is 3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane.
What is the SMILES notation for 3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane?
The canonical SMILES for 3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane is CC(C)[N+](=O)[O-].N#Cc1ccc(-c2ccc(-n3ccnc3)cc2)c(CCCN)c1.
What is the InChIKey of 3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane?
The InChIKey is AEEBHKDGCSESAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4.C3H7NO2/c20-9-1-2-17-12-15(13-21)3-8-19(17)16-4-6-18(7-5-16)23-11-10-22-14-23;1-3(2)4(5)6/h3-8,10-12,14H,1-2,9,20H2;3H,1-2H3.
What are the key properties of 3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane?
3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane has a molecular weight of 391.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane is sourced from PubChem (CID 145051173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).