CID 91565749

C14H27BN3 — CID 91565749

IUPAC—
SMILESCC.CN1CCN(C2CC[B]CC2CC#N)CC1
InChIInChI=1S/C12H21BN3.C2H6/c1-15-6-8-16(9-7-15)12-2-4-13-10-11(12)3-5-14;1-2/h11-12H,2-4,6-10H2,1H3;1-2H3
InChIKeyQULNKLUYFAHUCO-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.10
Rot. Bonds2

About CID 91565749

CID 91565749 (PubChem CID 91565749) has the molecular formula C14H27BN3 and a molecular weight of 248.20 g/mol.

Molecular Properties

Compound NameCID 91565749
PubChem CID91565749
Molecular FormulaC14H27BN3
Molecular Weight248.20 g/mol
Exact Mass248.23
IUPAC Name—
SMILESCC.CN1CCN(C2CC[B]CC2CC#N)CC1
InChIInChI=1S/C12H21BN3.C2H6/c1-15-6-8-16(9-7-15)12-2-4-13-10-11(12)3-5-14;1-2/h11-12H,2-4,6-10H2,1H3;1-2H3
InChIKeyQULNKLUYFAHUCO-UHFFFAOYSA-N
XLogP2.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.10
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

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CID 90707190
2-(4-amino-1-methylpiperidin-3-yl)acetonitrile
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7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile
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2-(3-hydroxy-1-methylpiperidin-4-yl)acetonitrile
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[2-(4-methyl-1,4-diazepan-1-yl)cyclopentyl]methanamine
CID 43293580
2-(2-ethyl-1-methylpyrrolidin-3-yl)acetonitrile
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CID 144911273
2-(4-methylpiperazin-1-yl)cyclododecan-1-amine
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1,4-dimethylpiperazine;ethane
CID 91292414
13,14-dichloro-4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
CID 154427970
(2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)methanamine
CID 82412641
trans-(1R,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 13447994

Frequently Asked Questions

What is the IUPAC name of CID 91565749?
The IUPAC name of CID 91565749 (CID 91565749) is not available.
What is the SMILES notation for CID 91565749?
The canonical SMILES for CID 91565749 is CC.CN1CCN(C2CC[B]CC2CC#N)CC1.
What is the InChIKey of CID 91565749?
The InChIKey is QULNKLUYFAHUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN3.C2H6/c1-15-6-8-16(9-7-15)12-2-4-13-10-11(12)3-5-14;1-2/h11-12H,2-4,6-10H2,1H3;1-2H3.
What are the key properties of CID 91565749?
CID 91565749 has a molecular weight of 248.20 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91565749 is sourced from PubChem (CID 91565749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).