CID 144564385

C13H18BN3O2 — CID 144564385

IUPAC—
SMILES[B]C1CC(Nc2ccccc2[N+](=O)[O-])CCN1CC
InChIInChI=1S/C13H18BN3O2/c1-2-16-8-7-10(9-13(16)14)15-11-5-3-4-6-12(11)17(18)19/h3-6,10,13,15H,2,7-9H2,1H3
InChIKeyDOPOFXMOWMVNSZ-UHFFFAOYSA-N
MW259.12 g/mol
LogP1.99
Rot. Bonds4

About CID 144564385

CID 144564385 (PubChem CID 144564385) has the molecular formula C13H18BN3O2 and a molecular weight of 259.12 g/mol.

Molecular Properties

Compound NameCID 144564385
PubChem CID144564385
Molecular FormulaC13H18BN3O2
Molecular Weight259.12 g/mol
Exact Mass259.15
IUPAC Name—
SMILES[B]C1CC(Nc2ccccc2[N+](=O)[O-])CCN1CC
InChIInChI=1S/C13H18BN3O2/c1-2-16-8-7-10(9-13(16)14)15-11-5-3-4-6-12(11)17(18)19/h3-6,10,13,15H,2,7-9H2,1H3
InChIKeyDOPOFXMOWMVNSZ-UHFFFAOYSA-N
XLogP1.99
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
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N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
CID 43225012
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-(2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305220
4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 143542611
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
methyl (2R,4R)-4-(2-nitroanilino)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 139879467

Frequently Asked Questions

What is the IUPAC name of CID 144564385?
The IUPAC name of CID 144564385 (CID 144564385) is not available.
What is the SMILES notation for CID 144564385?
The canonical SMILES for CID 144564385 is [B]C1CC(Nc2ccccc2[N+](=O)[O-])CCN1CC.
What is the InChIKey of CID 144564385?
The InChIKey is DOPOFXMOWMVNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN3O2/c1-2-16-8-7-10(9-13(16)14)15-11-5-3-4-6-12(11)17(18)19/h3-6,10,13,15H,2,7-9H2,1H3.
What are the key properties of CID 144564385?
CID 144564385 has a molecular weight of 259.12 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144564385 is sourced from PubChem (CID 144564385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).