CID 90710766

C22H34BNO — CID 90710766

IUPAC—
SMILESCC.Cc1c(OC[C@H](C)CN(C)C)cccc1-c1ccccc1.[B]C
InChIInChI=1S/C19H25NO.C2H6.CH3B/c1-15(13-20(3)4)14-21-19-12-8-11-18(16(19)2)17-9-6-5-7-10-17;2*1-2/h5-12,15H,13-14H2,1-4H3;1-2H3;1H3/t15-;;/m1../s1
InChIKeyXHAHUOOPYGRIMX-QCUBGVIVSA-N
MW339.33 g/mol
LogP5.47
Rot. Bonds6

About CID 90710766

CID 90710766 (PubChem CID 90710766) has the molecular formula C22H34BNO and a molecular weight of 339.33 g/mol.

Molecular Properties

Compound NameCID 90710766
PubChem CID90710766
Molecular FormulaC22H34BNO
Molecular Weight339.33 g/mol
Exact Mass339.27
IUPAC Name—
SMILESCC.Cc1c(OC[C@H](C)CN(C)C)cccc1-c1ccccc1.[B]C
InChIInChI=1S/C19H25NO.C2H6.CH3B/c1-15(13-20(3)4)14-21-19-12-8-11-18(16(19)2)17-9-6-5-7-10-17;2*1-2/h5-12,15H,13-14H2,1-4H3;1-2H3;1H3/t15-;;/m1../s1
InChIKeyXHAHUOOPYGRIMX-QCUBGVIVSA-N
XLogP5.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.33
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 158871625
CID 158871625
1-[(2S)-2-methylbutoxy]-2-phenylbenzene
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1-[2-[3-(dimethylamino)-2-methylpropoxy]phenyl]ethanone
CID 82037382
N,N-dimethyl-4-(2-phenylphenoxy)butan-1-amine
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N,N-dimethyl-3-(2-phenylphenoxy)propan-1-amine
CID 2184471
1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene
CID 65011760
3-[4-[3-(dimethylamino)-2-methylpropoxy]fluoranthen-8-yl]oxy-N,N,2-trimethylpropan-1-amine
CID 163552413
1-(2,2-difluoroethoxy)-2-phenylbenzene
CID 19593759
1,2-dimethyl-3-phenylbenzene;ethane
CID 90738674
N,2-dimethyl-N,3-diphenylaniline
CID 54080390
1-[2-(methoxymethoxy)phenyl]-2,3-dimethyl-4-phenylbenzene
CID 151399020
2-methyl-N,N-bis(2-methyl-3-phenylphenyl)-3-phenylaniline
CID 70423976

Frequently Asked Questions

What is the IUPAC name of CID 90710766?
The IUPAC name of CID 90710766 (CID 90710766) is not available.
What is the SMILES notation for CID 90710766?
The canonical SMILES for CID 90710766 is CC.Cc1c(OC[C@H](C)CN(C)C)cccc1-c1ccccc1.[B]C.
What is the InChIKey of CID 90710766?
The InChIKey is XHAHUOOPYGRIMX-QCUBGVIVSA-N. The full InChI is InChI=1S/C19H25NO.C2H6.CH3B/c1-15(13-20(3)4)14-21-19-12-8-11-18(16(19)2)17-9-6-5-7-10-17;2*1-2/h5-12,15H,13-14H2,1-4H3;1-2H3;1H3/t15-;;/m1../s1.
What are the key properties of CID 90710766?
CID 90710766 has a molecular weight of 339.33 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90710766 is sourced from PubChem (CID 90710766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).