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

C25H36BCl2NO — CID 10204122

IUPAC2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine
SMILESCCCCCCCCC(CNC)OB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C25H36BCl2NO/c1-5-6-7-8-9-10-11-23(18-29-4)30-26(21-14-12-19(2)24(27)16-21)22-15-13-20(3)25(28)17-22/h12-17,23,29H,5-11,18H2,1-4H3
InChIKeyYYJVMTIGXIXDFB-UHFFFAOYSA-N
MW448.29 g/mol
LogP6.07
Rot. Bonds13

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

2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine (PubChem CID 10204122) has the molecular formula C25H36BCl2NO and a molecular weight of 448.29 g/mol. Its IUPAC name is 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine.

Molecular Properties

Compound Name2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine
PubChem CID10204122
Molecular FormulaC25H36BCl2NO
Molecular Weight448.29 g/mol
Exact Mass447.23
IUPAC Name2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine
SMILESCCCCCCCCC(CNC)OB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C25H36BCl2NO/c1-5-6-7-8-9-10-11-23(18-29-4)30-26(21-14-12-19(2)24(27)16-21)22-15-13-20(3)25(28)17-22/h12-17,23,29H,5-11,18H2,1-4H3
InChIKeyYYJVMTIGXIXDFB-UHFFFAOYSA-N
XLogP6.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.29
LogP ≤ 56.07
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 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine?
The IUPAC name of 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine (CID 10204122) is 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine.
What is the SMILES notation for 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine?
The canonical SMILES for 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine is CCCCCCCCC(CNC)OB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine?
The InChIKey is YYJVMTIGXIXDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36BCl2NO/c1-5-6-7-8-9-10-11-23(18-29-4)30-26(21-14-12-19(2)24(27)16-21)22-15-13-20(3)25(28)17-22/h12-17,23,29H,5-11,18H2,1-4H3.
What are the key properties of 2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine?
2-bis(3-chloro-4-methylphenyl)boranyloxy-N-methyldecan-1-amine has a molecular weight of 448.29 g/mol, XLogP of 6.07, 13 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-methyldecan-1-amine is sourced from PubChem (CID 10204122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).