[3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine

C13H20BrNO2 — CID 106664811

IUPAC[3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine
SMILESCOC(C)(C)CCOc1cc(Br)cc(CN)c1
InChIInChI=1S/C13H20BrNO2/c1-13(2,16-3)4-5-17-12-7-10(9-15)6-11(14)8-12/h6-8H,4-5,9,15H2,1-3H3
InChIKeyAQDSTHIAPCQBQP-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.10
Rot. Bonds6

About [3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine

[3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine (PubChem CID 106664811) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is [3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine
PubChem CID106664811
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name[3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine
SMILESCOC(C)(C)CCOc1cc(Br)cc(CN)c1
InChIInChI=1S/C13H20BrNO2/c1-13(2,16-3)4-5-17-12-7-10(9-15)6-11(14)8-12/h6-8H,4-5,9,15H2,1-3H3
InChIKeyAQDSTHIAPCQBQP-UHFFFAOYSA-N
XLogP3.10
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-5-methoxyphenyl)methanamine
CID 53414441
[3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 102814524
[3-bromo-5-(4-methylpentoxy)phenyl]methanamine
CID 102814559
1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine
CID 102814709
[3-bromo-5-(2-butoxyethoxy)phenyl]methanamine
CID 102814553
[2-tert-butyl-6-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methanamine
CID 106667369
3-(3-methoxy-3-methylbutoxy)-5-methylaniline
CID 106664947
1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816
[3-bromo-5-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine
CID 102814566
4-(3,5-dibromophenoxy)butan-1-amine
CID 58473620
2-[4-[2-(3-methoxy-3-methylbutoxy)ethoxy]phenyl]ethanamine
CID 106665158
[3-bromo-5-[4-(2-methoxyethyl)phenoxy]phenyl]methanamine
CID 102814582

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine (CID 106664811) is [3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine is COC(C)(C)CCOc1cc(Br)cc(CN)c1.
What is the InChIKey of [3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine?
The InChIKey is AQDSTHIAPCQBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-13(2,16-3)4-5-17-12-7-10(9-15)6-11(14)8-12/h6-8H,4-5,9,15H2,1-3H3.
What are the key properties of [3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine?
[3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine has a molecular weight of 302.21 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine is sourced from PubChem (CID 106664811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).