CID 176716315

C12H15BN2 — CID 176716315

IUPAC—
SMILES[B][C@@H](Cc1c[nH]c2ccccc12)NCC
InChIInChI=1S/C12H15BN2/c1-2-14-12(13)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,2,7H2,1H3/t12-/m1/s1
InChIKeyICGFRSUHXVXVLC-GFCCVEGCSA-N
MW198.08 g/mol
LogP1.81
Rot. Bonds4

About CID 176716315

CID 176716315 (PubChem CID 176716315) has the molecular formula C12H15BN2 and a molecular weight of 198.08 g/mol.

Molecular Properties

Compound NameCID 176716315
PubChem CID176716315
Molecular FormulaC12H15BN2
Molecular Weight198.08 g/mol
Exact Mass198.13
IUPAC Name—
SMILES[B][C@@H](Cc1c[nH]c2ccccc12)NCC
InChIInChI=1S/C12H15BN2/c1-2-14-12(13)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,2,7H2,1H3/t12-/m1/s1
InChIKeyICGFRSUHXVXVLC-GFCCVEGCSA-N
XLogP1.81
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.08
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine
CID 96657140
1-(1H-indol-3-yl)butan-2-amine
CID 8367
2,2-difluoro-N-[1-(1H-indol-3-yl)propan-2-yl]butan-1-amine
CID 162616789
3-(2-fluoropropyl)-1H-indole
CID 142409179
3-(2,2-diethoxyethyl)-1H-indole
CID 13270992
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
(2R)-N-(1H-indol-3-ylmethyl)butan-2-amine
CID 92864086
N'-[1-(1H-indol-3-yl)propan-2-yl]ethane-1,2-diamine
CID 3497526
1-(1H-indol-3-yl)-3-(methylamino)propan-2-ol
CID 83638401
2-(ethylamino)-2-(1H-indol-3-yl)ethanol
CID 82282852

Frequently Asked Questions

What is the IUPAC name of CID 176716315?
The IUPAC name of CID 176716315 (CID 176716315) is not available.
What is the SMILES notation for CID 176716315?
The canonical SMILES for CID 176716315 is [B][C@@H](Cc1c[nH]c2ccccc12)NCC.
What is the InChIKey of CID 176716315?
The InChIKey is ICGFRSUHXVXVLC-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15BN2/c1-2-14-12(13)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,2,7H2,1H3/t12-/m1/s1.
What are the key properties of CID 176716315?
CID 176716315 has a molecular weight of 198.08 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176716315 is sourced from PubChem (CID 176716315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).