N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine

C21H25BrClNO — CID 166383488

IUPACN-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2cccc(Cl)c2C)CC2CCCO2)c(Br)c1
InChIInChI=1S/C21H25BrClNO/c1-15-8-9-18(20(22)11-15)13-24(14-19-6-4-10-25-19)12-17-5-3-7-21(23)16(17)2/h3,5,7-9,11,19H,4,6,10,12-14H2,1-2H3
InChIKeyYFUYQGUCTUBZRG-UHFFFAOYSA-N
MW422.79 g/mol
LogP5.90
Rot. Bonds6

About N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine

N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 166383488) has the molecular formula C21H25BrClNO and a molecular weight of 422.79 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID166383488
Molecular FormulaC21H25BrClNO
Molecular Weight422.79 g/mol
Exact Mass421.08
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2cccc(Cl)c2C)CC2CCCO2)c(Br)c1
InChIInChI=1S/C21H25BrClNO/c1-15-8-9-18(20(22)11-15)13-24(14-19-6-4-10-25-19)12-17-5-3-7-21(23)16(17)2/h3,5,7-9,11,19H,4,6,10,12-14H2,1-2H3
InChIKeyYFUYQGUCTUBZRG-UHFFFAOYSA-N
XLogP5.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 166383488) is N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine is Cc1ccc(CN(Cc2cccc(Cl)c2C)CC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is YFUYQGUCTUBZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClNO/c1-15-8-9-18(20(22)11-15)13-24(14-19-6-4-10-25-19)12-17-5-3-7-21(23)16(17)2/h3,5,7-9,11,19H,4,6,10,12-14H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 422.79 g/mol, XLogP of 5.90, 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-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 166383488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).