N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine

C22H28BCl2NO — CID 10222869

IUPACN-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine
SMILESCc1ccc(B(OCCNC2CCCCC2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H28BCl2NO/c1-16-8-10-18(14-21(16)24)23(19-11-9-17(2)22(25)15-19)27-13-12-26-20-6-4-3-5-7-20/h8-11,14-15,20,26H,3-7,12-13H2,1-2H3
InChIKeyFPMMJIJXFRRLTL-UHFFFAOYSA-N
MW404.19 g/mol
LogP4.65
Rot. Bonds7

About N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine

N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine (PubChem CID 10222869) has the molecular formula C22H28BCl2NO and a molecular weight of 404.19 g/mol. Its IUPAC name is N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine
PubChem CID10222869
Molecular FormulaC22H28BCl2NO
Molecular Weight404.19 g/mol
Exact Mass403.16
IUPAC NameN-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine
SMILESCc1ccc(B(OCCNC2CCCCC2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H28BCl2NO/c1-16-8-10-18(14-21(16)24)23(19-11-9-17(2)22(25)15-19)27-13-12-26-20-6-4-3-5-7-20/h8-11,14-15,20,26H,3-7,12-13H2,1-2H3
InChIKeyFPMMJIJXFRRLTL-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 54.65
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-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine?
The IUPAC name of N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine (CID 10222869) is N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine.
What is the SMILES notation for N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine?
The canonical SMILES for N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine is Cc1ccc(B(OCCNC2CCCCC2)c2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine?
The InChIKey is FPMMJIJXFRRLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BCl2NO/c1-16-8-10-18(14-21(16)24)23(19-11-9-17(2)22(25)15-19)27-13-12-26-20-6-4-3-5-7-20/h8-11,14-15,20,26H,3-7,12-13H2,1-2H3.
What are the key properties of N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine?
N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine has a molecular weight of 404.19 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]cyclohexanamine is sourced from PubChem (CID 10222869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).