N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride

C13H20Br2ClNO — CID 17156933

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
SMILESCCOc1c(Br)cc(CNC(C)(C)C)cc1Br.Cl
InChIInChI=1S/C13H19Br2NO.ClH/c1-5-17-12-10(14)6-9(7-11(12)15)8-16-13(2,3)4;/h6-7,16H,5,8H2,1-4H3;1H
InChIKeyXGHFIUDABGHIOU-UHFFFAOYSA-N
MW401.57 g/mol
LogP4.92
Rot. Bonds4

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride (PubChem CID 17156933) has the molecular formula C13H20Br2ClNO and a molecular weight of 401.57 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
PubChem CID17156933
Molecular FormulaC13H20Br2ClNO
Molecular Weight401.57 g/mol
Exact Mass398.96
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
SMILESCCOc1c(Br)cc(CNC(C)(C)C)cc1Br.Cl
InChIInChI=1S/C13H19Br2NO.ClH/c1-5-17-12-10(14)6-9(7-11(12)15)8-16-13(2,3)4;/h6-7,16H,5,8H2,1-4H3;1H
InChIKeyXGHFIUDABGHIOU-UHFFFAOYSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743616
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 17155612
methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate
CID 43787141
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743703
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743766
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17295891
4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol
CID 107743612
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722948
N-[[3-bromo-4-(cyclopropylmethoxy)-5-ethoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062834
N-[[3,5-dibromo-4-(2-methoxypropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743677
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83141876

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride (CID 17156933) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride is CCOc1c(Br)cc(CNC(C)(C)C)cc1Br.Cl.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride?
The InChIKey is XGHFIUDABGHIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO.ClH/c1-5-17-12-10(14)6-9(7-11(12)15)8-16-13(2,3)4;/h6-7,16H,5,8H2,1-4H3;1H.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride has a molecular weight of 401.57 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 17156933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).