2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine

C18H23BClNO — CID 58413967

IUPAC2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine
SMILESCCc1ccc(B(OCCNC)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C18H23BClNO/c1-4-15-6-9-16(10-7-15)19(22-12-11-21-3)17-8-5-14(2)18(20)13-17/h5-10,13,21H,4,11-12H2,1-3H3
InChIKeyHUYCXIYEJVXRMR-UHFFFAOYSA-N
MW315.65 g/mol
LogP2.55
Rot. Bonds7

About 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine

2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine (PubChem CID 58413967) has the molecular formula C18H23BClNO and a molecular weight of 315.65 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine
PubChem CID58413967
Molecular FormulaC18H23BClNO
Molecular Weight315.65 g/mol
Exact Mass315.16
IUPAC Name2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine
SMILESCCc1ccc(B(OCCNC)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C18H23BClNO/c1-4-15-6-9-16(10-7-15)19(22-12-11-21-3)17-8-5-14(2)18(20)13-17/h5-10,13,21H,4,11-12H2,1-3H3
InChIKeyHUYCXIYEJVXRMR-UHFFFAOYSA-N
XLogP2.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.65
LogP ≤ 52.55
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-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine (CID 58413967) is 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine is CCc1ccc(B(OCCNC)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine?
The InChIKey is HUYCXIYEJVXRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BClNO/c1-4-15-6-9-16(10-7-15)19(22-12-11-21-3)17-8-5-14(2)18(20)13-17/h5-10,13,21H,4,11-12H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine?
2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine has a molecular weight of 315.65 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N-methylethanamine is sourced from PubChem (CID 58413967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).