CID 152706902

C15H23BN2O — CID 152706902

IUPAC—
SMILES[B]c1ccc(CN2C[C@@H](C)N(CCO)[C@@H](C)C2)cc1
InChIInChI=1S/C15H23BN2O/c1-12-9-17(10-13(2)18(12)7-8-19)11-14-3-5-15(16)6-4-14/h3-6,12-13,19H,7-11H2,1-2H3/t12-,13+
InChIKeyZSTOFTDGKXLGAG-BETUJISGSA-N
MW258.17 g/mol
LogP0.37
Rot. Bonds4

About CID 152706902

CID 152706902 (PubChem CID 152706902) has the molecular formula C15H23BN2O and a molecular weight of 258.17 g/mol.

Molecular Properties

Compound NameCID 152706902
PubChem CID152706902
Molecular FormulaC15H23BN2O
Molecular Weight258.17 g/mol
Exact Mass258.19
IUPAC Name—
SMILES[B]c1ccc(CN2C[C@@H](C)N(CCO)[C@@H](C)C2)cc1
InChIInChI=1S/C15H23BN2O/c1-12-9-17(10-13(2)18(12)7-8-19)11-14-3-5-15(16)6-4-14/h3-6,12-13,19H,7-11H2,1-2H3/t12-,13+
InChIKeyZSTOFTDGKXLGAG-BETUJISGSA-N
XLogP0.37
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,4-dibenzyl-6-methylpiperazin-2-yl)methanol
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4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
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4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
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(2R)-1-benzyl-2,6-dimethyl-4-[(4-prop-1-en-2-ylphenyl)methyl]piperazine
CID 144920787
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid
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2-(1,4-dibenzyl-6-methylpiperazin-2-yl)propan-2-ol
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(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 175185866
2-[(2S,6R)-2,6-dimethyl-4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 146130495
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
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N-[[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopropanamine
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Frequently Asked Questions

What is the IUPAC name of CID 152706902?
The IUPAC name of CID 152706902 (CID 152706902) is not available.
What is the SMILES notation for CID 152706902?
The canonical SMILES for CID 152706902 is [B]c1ccc(CN2C[C@@H](C)N(CCO)[C@@H](C)C2)cc1.
What is the InChIKey of CID 152706902?
The InChIKey is ZSTOFTDGKXLGAG-BETUJISGSA-N. The full InChI is InChI=1S/C15H23BN2O/c1-12-9-17(10-13(2)18(12)7-8-19)11-14-3-5-15(16)6-4-14/h3-6,12-13,19H,7-11H2,1-2H3/t12-,13+.
What are the key properties of CID 152706902?
CID 152706902 has a molecular weight of 258.17 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152706902 is sourced from PubChem (CID 152706902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).