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

C15H25BrN2O — CID 115202831

IUPACN-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
SMILESCOc1ccc(CCN(C)CC(C)CCN)cc1Br
InChIInChI=1S/C15H25BrN2O/c1-12(6-8-17)11-18(2)9-7-13-4-5-15(19-3)14(16)10-13/h4-5,10,12H,6-9,11,17H2,1-3H3
InChIKeyOTQKOQMFXIHXKL-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.92
Rot. Bonds8

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

N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine (PubChem CID 115202831) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
PubChem CID115202831
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
SMILESCOc1ccc(CCN(C)CC(C)CCN)cc1Br
InChIInChI=1S/C15H25BrN2O/c1-12(6-8-17)11-18(2)9-7-13-4-5-15(19-3)14(16)10-13/h4-5,10,12H,6-9,11,17H2,1-3H3
InChIKeyOTQKOQMFXIHXKL-UHFFFAOYSA-N
XLogP2.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219611
N-[2-(3-bromophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202853
N-[2-(4-fluorophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202816
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629
3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
CID 81194050
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine
CID 115120085
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
2-ethyl-N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115251725
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195407
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 117042265

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine (CID 115202831) is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine is COc1ccc(CCN(C)CC(C)CCN)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine?
The InChIKey is OTQKOQMFXIHXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-12(6-8-17)11-18(2)9-7-13-4-5-15(19-3)14(16)10-13/h4-5,10,12H,6-9,11,17H2,1-3H3.
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine?
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine has a molecular weight of 329.28 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 115202831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).