CID 170595354

C30H44BFN2O — CID 170595354

IUPAC—
SMILESCC.CC.CCCC.[B]c1cc(C)nc(N(Cc2ccc(C)cc2)Cc2ccc(OC)cc2)c1F
InChIInChI=1S/C22H22BFN2O.C4H10.2C2H6/c1-15-4-6-17(7-5-15)13-26(14-18-8-10-19(27-3)11-9-18)22-21(24)20(23)12-16(2)25-22;1-3-4-2;2*1-2/h4-12H,13-14H2,1-3H3;3-4H2,1-2H3;2*1-2H3
InChIKeyNBHWQFHTYROCFW-UHFFFAOYSA-N
MW478.51 g/mol
LogP7.71
Rot. Bonds7

About CID 170595354

CID 170595354 (PubChem CID 170595354) has the molecular formula C30H44BFN2O and a molecular weight of 478.51 g/mol.

Molecular Properties

Compound NameCID 170595354
PubChem CID170595354
Molecular FormulaC30H44BFN2O
Molecular Weight478.51 g/mol
Exact Mass478.35
IUPAC Name—
SMILESCC.CC.CCCC.[B]c1cc(C)nc(N(Cc2ccc(C)cc2)Cc2ccc(OC)cc2)c1F
InChIInChI=1S/C22H22BFN2O.C4H10.2C2H6/c1-15-4-6-17(7-5-15)13-26(14-18-8-10-19(27-3)11-9-18)22-21(24)20(23)12-16(2)25-22;1-3-4-2;2*1-2/h4-12H,13-14H2,1-3H3;3-4H2,1-2H3;2*1-2H3
InChIKeyNBHWQFHTYROCFW-UHFFFAOYSA-N
XLogP7.71
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 57.71
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

4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029
N-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 138518716
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
CID 170594396
CID 170594396
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
3-(aminomethyl)-N-[(4-methoxyphenyl)methyl]-N,4,6-trimethylpyridin-2-amine
CID 61419922
N,N-diethylethanamine;1-methoxy-4-methylbenzene
CID 90934747
1-methoxy-4-methylbenzene;propane
CID 142064987
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
1-ethyl-4-methylbenzene;methane;1-methoxy-4-methylbenzene;1,4-xylene
CID 157430816
3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine
CID 170595265

Frequently Asked Questions

What is the IUPAC name of CID 170595354?
The IUPAC name of CID 170595354 (CID 170595354) is not available.
What is the SMILES notation for CID 170595354?
The canonical SMILES for CID 170595354 is CC.CC.CCCC.[B]c1cc(C)nc(N(Cc2ccc(C)cc2)Cc2ccc(OC)cc2)c1F.
What is the InChIKey of CID 170595354?
The InChIKey is NBHWQFHTYROCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BFN2O.C4H10.2C2H6/c1-15-4-6-17(7-5-15)13-26(14-18-8-10-19(27-3)11-9-18)22-21(24)20(23)12-16(2)25-22;1-3-4-2;2*1-2/h4-12H,13-14H2,1-3H3;3-4H2,1-2H3;2*1-2H3.
What are the key properties of CID 170595354?
CID 170595354 has a molecular weight of 478.51 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170595354 is sourced from PubChem (CID 170595354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).