CID 164857434

C16H21BN4O — CID 164857434

IUPAC—
SMILES[B]c1cnc(-c2cn(CC3CCCCO3)nn2)c(C(C)C)c1
InChIInChI=1S/C16H21BN4O/c1-11(2)14-7-12(17)8-18-16(14)15-10-21(20-19-15)9-13-5-3-4-6-22-13/h7-8,10-11,13H,3-6,9H2,1-2H3
InChIKeyOHJGBQJYBFOIRM-UHFFFAOYSA-N
MW296.18 g/mol
LogP1.83
Rot. Bonds4

About CID 164857434

CID 164857434 (PubChem CID 164857434) has the molecular formula C16H21BN4O and a molecular weight of 296.18 g/mol.

Molecular Properties

Compound NameCID 164857434
PubChem CID164857434
Molecular FormulaC16H21BN4O
Molecular Weight296.18 g/mol
Exact Mass296.18
IUPAC Name—
SMILES[B]c1cnc(-c2cn(CC3CCCCO3)nn2)c(C(C)C)c1
InChIInChI=1S/C16H21BN4O/c1-11(2)14-7-12(17)8-18-16(14)15-10-21(20-19-15)9-13-5-3-4-6-22-13/h7-8,10-11,13H,3-6,9H2,1-2H3
InChIKeyOHJGBQJYBFOIRM-UHFFFAOYSA-N
XLogP1.83
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
CID 164856878
2-methyl-1-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 114202257
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
CID 164857452
4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
CID 62395835
N-[[1-(oxan-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66194671
N,2-dimethyl-1-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenoxy]propan-2-amine
CID 164857817
4-(2-cyclopropylethynyl)-2-[1-[1-(oxan-2-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 164857428
[1-[[(2S)-oxolan-2-yl]methyl]triazol-4-yl]methanamine
CID 94339475
3-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220963
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
N-methyl-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]methanamine
CID 66214826
4-[(4-methoxyphenoxy)methyl]-1-(oxolan-2-ylmethyl)triazole
CID 56935415

Frequently Asked Questions

What is the IUPAC name of CID 164857434?
The IUPAC name of CID 164857434 (CID 164857434) is not available.
What is the SMILES notation for CID 164857434?
The canonical SMILES for CID 164857434 is [B]c1cnc(-c2cn(CC3CCCCO3)nn2)c(C(C)C)c1.
What is the InChIKey of CID 164857434?
The InChIKey is OHJGBQJYBFOIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN4O/c1-11(2)14-7-12(17)8-18-16(14)15-10-21(20-19-15)9-13-5-3-4-6-22-13/h7-8,10-11,13H,3-6,9H2,1-2H3.
What are the key properties of CID 164857434?
CID 164857434 has a molecular weight of 296.18 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164857434 is sourced from PubChem (CID 164857434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).