CID 169190126

C15H27BN3O — CID 169190126

IUPAC—
SMILESCCc1cn(CCCCCCCC(=O)[B]C(C)C)nn1
InChIInChI=1S/C15H27BN3O/c1-4-14-12-19(18-17-14)11-9-7-5-6-8-10-15(20)16-13(2)3/h12-13H,4-11H2,1-3H3
InChIKeyXIGRDOKBEXITLT-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.24
Rot. Bonds11

About CID 169190126

CID 169190126 (PubChem CID 169190126) has the molecular formula C15H27BN3O and a molecular weight of 276.21 g/mol.

Molecular Properties

Compound NameCID 169190126
PubChem CID169190126
Molecular FormulaC15H27BN3O
Molecular Weight276.21 g/mol
Exact Mass276.22
IUPAC Name—
SMILESCCc1cn(CCCCCCCC(=O)[B]C(C)C)nn1
InChIInChI=1S/C15H27BN3O/c1-4-14-12-19(18-17-14)11-9-7-5-6-8-10-15(20)16-13(2)3/h12-13H,4-11H2,1-3H3
InChIKeyXIGRDOKBEXITLT-UHFFFAOYSA-N
XLogP3.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethane;N-[3-(4-ethyltriazol-1-yl)propyl]-6-phosphanylhexanamide
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3-(4-ethyltriazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 146611459
(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
CID 170047972
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
N-[2-(4-ethyltriazol-1-yl)ethyl]acetamide
CID 118975386
7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one
CID 142439684
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945

Frequently Asked Questions

What is the IUPAC name of CID 169190126?
The IUPAC name of CID 169190126 (CID 169190126) is not available.
What is the SMILES notation for CID 169190126?
The canonical SMILES for CID 169190126 is CCc1cn(CCCCCCCC(=O)[B]C(C)C)nn1.
What is the InChIKey of CID 169190126?
The InChIKey is XIGRDOKBEXITLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BN3O/c1-4-14-12-19(18-17-14)11-9-7-5-6-8-10-15(20)16-13(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of CID 169190126?
CID 169190126 has a molecular weight of 276.21 g/mol, XLogP of 3.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169190126 is sourced from PubChem (CID 169190126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).