2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol

C14H22BrNO3 — CID 79135066

IUPAC2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol
SMILESCCC(C)(CN)C(O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H22BrNO3/c1-5-14(2,8-16)13(17)9-6-11(18-3)12(19-4)7-10(9)15/h6-7,13,17H,5,8,16H2,1-4H3
InChIKeySKVWGICMSCDNGV-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.87
Rot. Bonds6

About 2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol

2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol (PubChem CID 79135066) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol
PubChem CID79135066
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol
SMILESCCC(C)(CN)C(O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H22BrNO3/c1-5-14(2,8-16)13(17)9-6-11(18-3)12(19-4)7-10(9)15/h6-7,13,17H,5,8,16H2,1-4H3
InChIKeySKVWGICMSCDNGV-UHFFFAOYSA-N
XLogP2.87
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol
CID 55134769
2-(aminomethyl)-1-(2-methoxyphenyl)-2-methylbutan-1-ol
CID 79135152
2-(aminomethyl)-1-(4-methoxy-3-methylphenyl)-2-methylbutan-1-ol
CID 79137885
2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-2-methylbutan-1-ol
CID 79125953
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
2-(aminomethyl)-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylbutan-1-ol
CID 115350167
(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171239119
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902
1-(2-bromo-4,5-dimethoxyphenyl)-N-methylethane-1,2-diamine
CID 62065826
ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
2-(aminomethyl)-1-(3-bromothiophen-2-yl)-2-methylbutan-1-ol
CID 115381489

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol?
The IUPAC name of 2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol (CID 79135066) is 2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol?
The canonical SMILES for 2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol is CCC(C)(CN)C(O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol?
The InChIKey is SKVWGICMSCDNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-5-14(2,8-16)13(17)9-6-11(18-3)12(19-4)7-10(9)15/h6-7,13,17H,5,8,16H2,1-4H3.
What are the key properties of 2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol?
2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol has a molecular weight of 332.24 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(2-bromo-4,5-dimethoxyphenyl)-2-methylbutan-1-ol is sourced from PubChem (CID 79135066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).