CID 175211389

C19H25BN2O2 — CID 175211389

IUPAC—
SMILESCCN(CC)CC.[B]C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10BNO2.C6H15N/c14-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)15(16)17;1-4-7(5-2)6-3/h1-9,13H;4-6H2,1-3H3
InChIKeyJAXUBWWEIDXQRK-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.20
Rot. Bonds6

About CID 175211389

CID 175211389 (PubChem CID 175211389) has the molecular formula C19H25BN2O2 and a molecular weight of 324.23 g/mol.

Molecular Properties

Compound NameCID 175211389
PubChem CID175211389
Molecular FormulaC19H25BN2O2
Molecular Weight324.23 g/mol
Exact Mass324.20
IUPAC Name—
SMILESCCN(CC)CC.[B]C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10BNO2.C6H15N/c14-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)15(16)17;1-4-7(5-2)6-3/h1-9,13H;4-6H2,1-3H3
InChIKeyJAXUBWWEIDXQRK-UHFFFAOYSA-N
XLogP4.20
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-nitro-4-(1-phenylethyl)benzene
CID 11790935
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
(4-nitrophenyl)-phenylmethanamine
CID 19975165
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene
CID 172821851
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
1-methyl-1-[(4-nitrophenyl)-phenylmethyl]-2,2-diphenylhydrazine
CID 160842262
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092

Frequently Asked Questions

What is the IUPAC name of CID 175211389?
The IUPAC name of CID 175211389 (CID 175211389) is not available.
What is the SMILES notation for CID 175211389?
The canonical SMILES for CID 175211389 is CCN(CC)CC.[B]C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of CID 175211389?
The InChIKey is JAXUBWWEIDXQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BNO2.C6H15N/c14-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)15(16)17;1-4-7(5-2)6-3/h1-9,13H;4-6H2,1-3H3.
What are the key properties of CID 175211389?
CID 175211389 has a molecular weight of 324.23 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175211389 is sourced from PubChem (CID 175211389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).