1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine

C17H21BrN2O — CID 43787276

IUPAC1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCOc1ccc(C(C)Nc2ccccc2N(C)C)cc1Br
InChIInChI=1S/C17H21BrN2O/c1-12(13-9-10-17(21-4)14(18)11-13)19-15-7-5-6-8-16(15)20(2)3/h5-12,19H,1-4H3
InChIKeyGJIXPHDNMIAOKS-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.70
Rot. Bonds5

About 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine

1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine (PubChem CID 43787276) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine
PubChem CID43787276
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCOc1ccc(C(C)Nc2ccccc2N(C)C)cc1Br
InChIInChI=1S/C17H21BrN2O/c1-12(13-9-10-17(21-4)14(18)11-13)19-15-7-5-6-8-16(15)20(2)3/h5-12,19H,1-4H3
InChIKeyGJIXPHDNMIAOKS-UHFFFAOYSA-N
XLogP4.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]aniline
CID 43756086
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline
CID 43774920
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43763980
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
CID 43772760
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline
CID 43785212
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
CID 43772643
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801
1-N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 83069930
2,4-dibromo-5-methoxy-N-(1-phenylethyl)aniline
CID 103412044

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine (CID 43787276) is 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine is COc1ccc(C(C)Nc2ccccc2N(C)C)cc1Br.
What is the InChIKey of 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine?
The InChIKey is GJIXPHDNMIAOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12(13-9-10-17(21-4)14(18)11-13)19-15-7-5-6-8-16(15)20(2)3/h5-12,19H,1-4H3.
What are the key properties of 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine?
1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine has a molecular weight of 349.27 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 43787276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).