N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine

C17H20BrNO — CID 80679001

IUPACN-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN(CCBr)Cc2ccccc2)c1
InChIInChI=1S/C17H20BrNO/c1-20-17-9-5-8-16(12-17)14-19(11-10-18)13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3
InChIKeyRDFZGOVCJSLJOE-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.09
Rot. Bonds7

About N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine

N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 80679001) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID80679001
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN(CCBr)Cc2ccccc2)c1
InChIInChI=1S/C17H20BrNO/c1-20-17-9-5-8-16(12-17)14-19(11-10-18)13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3
InChIKeyRDFZGOVCJSLJOE-UHFFFAOYSA-N
XLogP4.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 80679564
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 70971804
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073
N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 66916764
2-[(3-methoxyphenyl)methyl-propylamino]ethanol
CID 60692004
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
N-benzyl-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 783617
2-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]-1-phenylethanol
CID 24713596
dimethylamino-[(3-methoxyphenyl)methyl]carbamic acid
CID 90758333
3-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]aniline
CID 43459109
N'-[(3-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 16673175

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine (CID 80679001) is N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine is COc1cccc(CN(CCBr)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is RDFZGOVCJSLJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-20-17-9-5-8-16(12-17)14-19(11-10-18)13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3.
What are the key properties of N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine?
N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 334.26 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 80679001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).