CID 178039441

C13H19BN2O — CID 178039441

IUPAC—
SMILESCC.[B]c1cnc(C2(OC)CC3(CC3)C2)nc1
InChIInChI=1S/C11H13BN2O.C2H6/c1-15-11(6-10(7-11)2-3-10)9-13-4-8(12)5-14-9;1-2/h4-5H,2-3,6-7H2,1H3;1-2H3
InChIKeyOAKOSYGFFTWQOJ-UHFFFAOYSA-N
MW230.12 g/mol
LogP1.71
Rot. Bonds2

About CID 178039441

CID 178039441 (PubChem CID 178039441) has the molecular formula C13H19BN2O and a molecular weight of 230.12 g/mol.

Molecular Properties

Compound NameCID 178039441
PubChem CID178039441
Molecular FormulaC13H19BN2O
Molecular Weight230.12 g/mol
Exact Mass230.16
IUPAC Name—
SMILESCC.[B]c1cnc(C2(OC)CC3(CC3)C2)nc1
InChIInChI=1S/C11H13BN2O.C2H6/c1-15-11(6-10(7-11)2-3-10)9-13-4-8(12)5-14-9;1-2/h4-5H,2-3,6-7H2,1H3;1-2H3
InChIKeyOAKOSYGFFTWQOJ-UHFFFAOYSA-N
XLogP1.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.12
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(1-methoxycyclobutyl)pyrimidin-5-amine
CID 116705146
2-(1-methoxycyclobutyl)pyrimidine-5-carbaldehyde
CID 116731008
N-[[2-(1-methoxycycloheptyl)pyrimidin-5-yl]methyl]-2-methylpropan-1-amine
CID 116778841
5-(bromomethyl)-2-(1-methoxycyclohexyl)-4-propan-2-ylpyrimidine
CID 114205748
2-(1-methoxycycloheptyl)-5-methyl-1,3-thiazole
CID 116782796
(1R)-1-[2-(1-methoxycyclobutyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431417
2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde
CID 116734128
5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione
CID 106480989
N-ethyl-2-(1-methoxycyclobutyl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
CID 116728365
5-iodo-2-(1-methoxycycloheptyl)-N-methylpyrimidin-4-amine
CID 116777114
2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid
CID 116775071
5-iodo-2-(1-methoxycyclohexyl)-N-methylpyrimidin-4-amine
CID 116777102

Frequently Asked Questions

What is the IUPAC name of CID 178039441?
The IUPAC name of CID 178039441 (CID 178039441) is not available.
What is the SMILES notation for CID 178039441?
The canonical SMILES for CID 178039441 is CC.[B]c1cnc(C2(OC)CC3(CC3)C2)nc1.
What is the InChIKey of CID 178039441?
The InChIKey is OAKOSYGFFTWQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O.C2H6/c1-15-11(6-10(7-11)2-3-10)9-13-4-8(12)5-14-9;1-2/h4-5H,2-3,6-7H2,1H3;1-2H3.
What are the key properties of CID 178039441?
CID 178039441 has a molecular weight of 230.12 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178039441 is sourced from PubChem (CID 178039441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).