N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine

C16H17BN2O4 — CID 102304697

IUPACN-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine
SMILESCCCN(Cc1ccc([N+](=O)[O-])cc1)B1Oc2ccccc2O1
InChIInChI=1S/C16H17BN2O4/c1-2-11-18(12-13-7-9-14(10-8-13)19(20)21)17-22-15-5-3-4-6-16(15)23-17/h3-10H,2,11-12H2,1H3
InChIKeyYIALBLXLEXQEEH-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.26
Rot. Bonds6

About N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine

N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine (PubChem CID 102304697) has the molecular formula C16H17BN2O4 and a molecular weight of 312.13 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine
PubChem CID102304697
Molecular FormulaC16H17BN2O4
Molecular Weight312.13 g/mol
Exact Mass312.13
IUPAC NameN-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine
SMILESCCCN(Cc1ccc([N+](=O)[O-])cc1)B1Oc2ccccc2O1
InChIInChI=1S/C16H17BN2O4/c1-2-11-18(12-13-7-9-14(10-8-13)19(20)21)17-22-15-5-3-4-6-16(15)23-17/h3-10H,2,11-12H2,1H3
InChIKeyYIALBLXLEXQEEH-UHFFFAOYSA-N
XLogP3.26
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine (CID 102304697) is N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine is CCCN(Cc1ccc([N+](=O)[O-])cc1)B1Oc2ccccc2O1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine?
The InChIKey is YIALBLXLEXQEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O4/c1-2-11-18(12-13-7-9-14(10-8-13)19(20)21)17-22-15-5-3-4-6-16(15)23-17/h3-10H,2,11-12H2,1H3.
What are the key properties of N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine?
N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine has a molecular weight of 312.13 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine is sourced from PubChem (CID 102304697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).