CID 176716293

C12H15BN2O — CID 176716293

IUPAC—
SMILES[B]C(C)(O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H15BN2O/c1-12(13,16)15-7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14-16H,6-7H2,1H3
InChIKeyPBFDLYRNAUBJEH-UHFFFAOYSA-N
MW214.08 g/mol
LogP1.13
Rot. Bonds4

About CID 176716293

CID 176716293 (PubChem CID 176716293) has the molecular formula C12H15BN2O and a molecular weight of 214.08 g/mol.

Molecular Properties

Compound NameCID 176716293
PubChem CID176716293
Molecular FormulaC12H15BN2O
Molecular Weight214.08 g/mol
Exact Mass214.13
IUPAC Name—
SMILES[B]C(C)(O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H15BN2O/c1-12(13,16)15-7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14-16H,6-7H2,1H3
InChIKeyPBFDLYRNAUBJEH-UHFFFAOYSA-N
XLogP1.13
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.08
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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N-tert-butyl-2-[2-(1H-indol-3-yl)ethylamino]acetamide
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2-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-methylbutan-1-ol
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[2-[2-[2-(1H-indol-3-yl)ethylamino]ethyl]phenyl]methanol
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1-[2-(1H-indol-3-yl)ethylamino]propan-2-one
CID 91330877
2-amino-N-[2-(1H-indol-3-yl)ethyl]-2-methylbutanamide
CID 79805542
2-amino-3,3,3-trifluoro-N-[2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
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3-(4,4-dimethylpentyl)-1H-indole
CID 58756842
2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]ethanamine
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(E)-N-[2-(1H-indol-3-yl)ethyl]prop-1-en-1-amine
CID 118478788

Frequently Asked Questions

What is the IUPAC name of CID 176716293?
The IUPAC name of CID 176716293 (CID 176716293) is not available.
What is the SMILES notation for CID 176716293?
The canonical SMILES for CID 176716293 is [B]C(C)(O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of CID 176716293?
The InChIKey is PBFDLYRNAUBJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O/c1-12(13,16)15-7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14-16H,6-7H2,1H3.
What are the key properties of CID 176716293?
CID 176716293 has a molecular weight of 214.08 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176716293 is sourced from PubChem (CID 176716293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).