N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C17H20BrNO2 — CID 2163807

IUPACN-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ccccc2Br)cc1OC
InChIInChI=1S/C17H20BrNO2/c1-20-16-8-7-13(11-17(16)21-2)9-10-19-12-14-5-3-4-6-15(14)18/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyLBFOCOOLVOYOAM-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.80
Rot. Bonds7

About N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine

N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 2163807) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID2163807
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC NameN-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ccccc2Br)cc1OC
InChIInChI=1S/C17H20BrNO2/c1-20-16-8-7-13(11-17(16)21-2)9-10-19-12-14-5-3-4-6-15(14)18/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyLBFOCOOLVOYOAM-UHFFFAOYSA-N
XLogP3.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
N-[(2-bromophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 55062660
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534839
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534349
2-(3,4-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]ethanamine
CID 5158918
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 102830092
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-bromophenyl)methanamine
CID 61402039
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 2163807) is N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(CCNCc2ccccc2Br)cc1OC.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is LBFOCOOLVOYOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-20-16-8-7-13(11-17(16)21-2)9-10-19-12-14-5-3-4-6-15(14)18/h3-8,11,19H,9-10,12H2,1-2H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 350.26 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 2163807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).