2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine

C24H26BCl2NO — CID 10202681

IUPAC2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine
SMILESCNCC(Cc1ccccc1)OB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C24H26BCl2NO/c1-17-9-11-20(14-23(17)26)25(21-12-10-18(2)24(27)15-21)29-22(16-28-3)13-19-7-5-4-6-8-19/h4-12,14-15,22,28H,13,16H2,1-3H3
InChIKeyASQGCYLXDFCNOD-UHFFFAOYSA-N
MW426.20 g/mol
LogP4.56
Rot. Bonds8

About 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine

2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine (PubChem CID 10202681) has the molecular formula C24H26BCl2NO and a molecular weight of 426.20 g/mol. Its IUPAC name is 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine
PubChem CID10202681
Molecular FormulaC24H26BCl2NO
Molecular Weight426.20 g/mol
Exact Mass425.15
IUPAC Name2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine
SMILESCNCC(Cc1ccccc1)OB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C24H26BCl2NO/c1-17-9-11-20(14-23(17)26)25(21-12-10-18(2)24(27)15-21)29-22(16-28-3)13-19-7-5-4-6-8-19/h4-12,14-15,22,28H,13,16H2,1-3H3
InChIKeyASQGCYLXDFCNOD-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.20
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Chlorophenyl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
CID 12549129
1-(2-Chlorophenyl)-3-(methylamino)-1-phenylpropan-2-ol
CID 12549128
2-Bis(3-chloro-4-methylphenyl)boranyloxy-2-phenylethanamine
CID 10135468
N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine
CID 10156477
2-Bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine
CID 10157693
N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine
CID 10158573
2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine
CID 10204122
N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine
CID 10222869
N-(2-benzhydryloxyethyl)-2-(2-chlorophenyl)ethanamine
CID 19806387
1-Bis(3-chloro-4-methylphenyl)boranyloxy-3-phenylpropan-2-amine
CID 44480116
Bis(3-chloro-4-methylphenyl)-(2-piperidin-2-ylethoxy)borane
CID 44481677
2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine
CID 58413967

Frequently Asked Questions

What is the IUPAC name of 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine (CID 10202681) is 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine is CNCC(Cc1ccccc1)OB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine?
The InChIKey is ASQGCYLXDFCNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BCl2NO/c1-17-9-11-20(14-23(17)26)25(21-12-10-18(2)24(27)15-21)29-22(16-28-3)13-19-7-5-4-6-8-19/h4-12,14-15,22,28H,13,16H2,1-3H3.
What are the key properties of 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine?
2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine has a molecular weight of 426.20 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 10202681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).