[3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine

C13H20BrNO2 — CID 112588134

IUPAC[3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
SMILESCC(C)(C)OCCOc1c(Br)cccc1CN
InChIInChI=1S/C13H20BrNO2/c1-13(2,3)17-8-7-16-12-10(9-15)5-4-6-11(12)14/h4-6H,7-9,15H2,1-3H3
InChIKeyCXRUIRDMOWDBKE-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.10
Rot. Bonds5

About [3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine

[3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine (PubChem CID 112588134) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is [3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
PubChem CID112588134
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name[3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
SMILESCC(C)(C)OCCOc1c(Br)cccc1CN
InChIInChI=1S/C13H20BrNO2/c1-13(2,3)17-8-7-16-12-10(9-15)5-4-6-11(12)14/h4-6H,7-9,15H2,1-3H3
InChIKeyCXRUIRDMOWDBKE-UHFFFAOYSA-N
XLogP3.10
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-bromo-2-(2-methoxyethoxy)phenyl]methanamine
CID 61389790
[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112607929
[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 61484994
(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
[2-bromo-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 114880008
[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methanamine
CID 61389794
[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine
CID 114471527
5-[2-(aminomethyl)-6-bromophenoxy]pentan-1-ol
CID 62228230
[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62936766
(3-bromo-2-methoxyphenyl)methanamine;hydrochloride
CID 71755622
[3-bromo-2-(2-methylpropoxy)phenyl]methanamine
CID 61389777
2-[2-(aminomethyl)-6-bromophenoxy]-N-tert-butylacetamide
CID 61389859

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine?
The IUPAC name of [3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine (CID 112588134) is [3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine.
What is the SMILES notation for [3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine?
The canonical SMILES for [3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine is CC(C)(C)OCCOc1c(Br)cccc1CN.
What is the InChIKey of [3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine?
The InChIKey is CXRUIRDMOWDBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-13(2,3)17-8-7-16-12-10(9-15)5-4-6-11(12)14/h4-6H,7-9,15H2,1-3H3.
What are the key properties of [3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine?
[3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine has a molecular weight of 302.21 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine is sourced from PubChem (CID 112588134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).