2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine

C22H22BCl2NO — CID 10157693

IUPAC2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine
SMILESCc1ccc(B(OCC(N)c2ccccc2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H22BCl2NO/c1-15-8-10-18(12-20(15)24)23(19-11-9-16(2)21(25)13-19)27-14-22(26)17-6-4-3-5-7-17/h3-13,22H,14,26H2,1-2H3
InChIKeyDTHFNVYPTPOICZ-UHFFFAOYSA-N
MW398.14 g/mol
LogP4.43
Rot. Bonds6

About 2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine

2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine (PubChem CID 10157693) has the molecular formula C22H22BCl2NO and a molecular weight of 398.14 g/mol. Its IUPAC name is 2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine.

Molecular Properties

Compound Name2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine
PubChem CID10157693
Molecular FormulaC22H22BCl2NO
Molecular Weight398.14 g/mol
Exact Mass397.12
IUPAC Name2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine
SMILESCc1ccc(B(OCC(N)c2ccccc2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H22BCl2NO/c1-15-8-10-18(12-20(15)24)23(19-11-9-16(2)21(25)13-19)27-14-22(26)17-6-4-3-5-7-17/h3-13,22H,14,26H2,1-2H3
InChIKeyDTHFNVYPTPOICZ-UHFFFAOYSA-N
XLogP4.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.14
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine?
The IUPAC name of 2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine (CID 10157693) is 2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine.
What is the SMILES notation for 2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine?
The canonical SMILES for 2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine is Cc1ccc(B(OCC(N)c2ccccc2)c2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine?
The InChIKey is DTHFNVYPTPOICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BCl2NO/c1-15-8-10-18(12-20(15)24)23(19-11-9-16(2)21(25)13-19)27-14-22(26)17-6-4-3-5-7-17/h3-13,22H,14,26H2,1-2H3.
What are the key properties of 2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine?
2-bis(3-chloro-4-methylphenyl)boranyloxy-1-phenylethanamine has a molecular weight of 398.14 g/mol, XLogP of 4.43, 6 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-1-phenylethanamine is sourced from PubChem (CID 10157693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).