N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride

C12H18BrClN2O — CID 120851632

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride
SMILESCOc1ccc(Br)c(CN(C)C2CNC2)c1.Cl
InChIInChI=1S/C12H17BrN2O.ClH/c1-15(10-6-14-7-10)8-9-5-11(16-2)3-4-12(9)13;/h3-5,10,14H,6-8H2,1-2H3;1H
InChIKeyBVMQWZCTIQHGSJ-UHFFFAOYSA-N
MW321.65 g/mol
LogP2.28
Rot. Bonds4

About N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride

N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride (PubChem CID 120851632) has the molecular formula C12H18BrClN2O and a molecular weight of 321.65 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride
PubChem CID120851632
Molecular FormulaC12H18BrClN2O
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride
SMILESCOc1ccc(Br)c(CN(C)C2CNC2)c1.Cl
InChIInChI=1S/C12H17BrN2O.ClH/c1-15(10-6-14-7-10)8-9-5-11(16-2)3-4-12(9)13;/h3-5,10,14H,6-8H2,1-2H3;1H
InChIKeyBVMQWZCTIQHGSJ-UHFFFAOYSA-N
XLogP2.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylpiperidin-3-amine
CID 65327435
N-[(2-bromo-5-methoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 65326987
4-[(2-bromo-5-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120425
N-[(2-bromophenyl)methyl]-N-methylazetidin-3-amine
CID 62784251
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106639732
N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 55172188
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 79705582
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 65326023
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylazetidin-3-amine
CID 117040677
2-[[azetidin-3-yl(ethyl)amino]methyl]-4-methoxyphenol
CID 66182943
N-[(4-methoxy-2,3,5-trimethylphenyl)methyl]-N-methylazetidin-3-amine
CID 117040697
2-[(2-bromo-5-methoxyphenyl)methyl-cyclopentylamino]ethanol
CID 65326761

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride (CID 120851632) is N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride is COc1ccc(Br)c(CN(C)C2CNC2)c1.Cl.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride?
The InChIKey is BVMQWZCTIQHGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O.ClH/c1-15(10-6-14-7-10)8-9-5-11(16-2)3-4-12(9)13;/h3-5,10,14H,6-8H2,1-2H3;1H.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride?
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride has a molecular weight of 321.65 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride is sourced from PubChem (CID 120851632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).