N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine

C23H24BCl2NO — CID 10158573

IUPACN-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine
SMILESCc1ccc(B(OCCNCc2ccccc2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C23H24BCl2NO/c1-17-8-10-20(14-22(17)25)24(21-11-9-18(2)23(26)15-21)28-13-12-27-16-19-6-4-3-5-7-19/h3-11,14-15,27H,12-13,16H2,1-2H3
InChIKeyLHIQRCDPLAFAHH-UHFFFAOYSA-N
MW412.17 g/mol
LogP4.52
Rot. Bonds8

About N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine

N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine (PubChem CID 10158573) has the molecular formula C23H24BCl2NO and a molecular weight of 412.17 g/mol. Its IUPAC name is N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine.

Molecular Properties

Compound NameN-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine
PubChem CID10158573
Molecular FormulaC23H24BCl2NO
Molecular Weight412.17 g/mol
Exact Mass411.13
IUPAC NameN-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine
SMILESCc1ccc(B(OCCNCc2ccccc2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C23H24BCl2NO/c1-17-8-10-20(14-22(17)25)24(21-11-9-18(2)23(26)15-21)28-13-12-27-16-19-6-4-3-5-7-19/h3-11,14-15,27H,12-13,16H2,1-2H3
InChIKeyLHIQRCDPLAFAHH-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.17
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine?
The IUPAC name of N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine (CID 10158573) is N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine.
What is the SMILES notation for N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine?
The canonical SMILES for N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine is Cc1ccc(B(OCCNCc2ccccc2)c2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine?
The InChIKey is LHIQRCDPLAFAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BCl2NO/c1-17-8-10-20(14-22(17)25)24(21-11-9-18(2)23(26)15-21)28-13-12-27-16-19-6-4-3-5-7-19/h3-11,14-15,27H,12-13,16H2,1-2H3.
What are the key properties of N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine?
N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine has a molecular weight of 412.17 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bis(3-chloro-4-methylphenyl)boranyloxyethanamine is sourced from PubChem (CID 10158573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).