N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine

C20H23BrClNO — CID 166383464

IUPACN-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2ccccc2Cl)CC2CCCO2)c(Br)c1
InChIInChI=1S/C20H23BrClNO/c1-15-8-9-16(19(21)11-15)12-23(14-18-6-4-10-24-18)13-17-5-2-3-7-20(17)22/h2-3,5,7-9,11,18H,4,6,10,12-14H2,1H3
InChIKeyMDNUMZXWIQUKHI-UHFFFAOYSA-N
MW408.77 g/mol
LogP5.59
Rot. Bonds6

About N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine

N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 166383464) has the molecular formula C20H23BrClNO and a molecular weight of 408.77 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID166383464
Molecular FormulaC20H23BrClNO
Molecular Weight408.77 g/mol
Exact Mass407.07
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2ccccc2Cl)CC2CCCO2)c(Br)c1
InChIInChI=1S/C20H23BrClNO/c1-15-8-9-16(19(21)11-15)12-23(14-18-6-4-10-24-18)13-17-5-2-3-7-20(17)22/h2-3,5,7-9,11,18H,4,6,10,12-14H2,1H3
InChIKeyMDNUMZXWIQUKHI-UHFFFAOYSA-N
XLogP5.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.77
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 166383464) is N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine is Cc1ccc(CN(Cc2ccccc2Cl)CC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is MDNUMZXWIQUKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClNO/c1-15-8-9-16(19(21)11-15)12-23(14-18-6-4-10-24-18)13-17-5-2-3-7-20(17)22/h2-3,5,7-9,11,18H,4,6,10,12-14H2,1H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 408.77 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 166383464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).