[3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine

C12H18BrNO2 — CID 102814524

IUPAC[3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine
SMILESCC(C)OCCOc1cc(Br)cc(CN)c1
InChIInChI=1S/C12H18BrNO2/c1-9(2)15-3-4-16-12-6-10(8-14)5-11(13)7-12/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyIHESLHPHFWNEHP-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.71
Rot. Bonds6

About [3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine

[3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine (PubChem CID 102814524) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is [3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine
PubChem CID102814524
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name[3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine
SMILESCC(C)OCCOc1cc(Br)cc(CN)c1
InChIInChI=1S/C12H18BrNO2/c1-9(2)15-3-4-16-12-6-10(8-14)5-11(13)7-12/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyIHESLHPHFWNEHP-UHFFFAOYSA-N
XLogP2.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.71
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-5-(4-methylpentoxy)phenyl]methanamine
CID 102814559
[3-bromo-5-(2-butoxyethoxy)phenyl]methanamine
CID 102814553
[3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine
CID 106664811
(3-bromo-5-methoxyphenyl)methanamine
CID 53414441
1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine
CID 102814709
1,3-dimethoxy-5-(2-propan-2-yloxyethoxy)benzene
CID 89483792
[3-bromo-5-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine
CID 102814566
4-(3,5-dibromophenoxy)butan-1-amine
CID 58473620
1-(2-propan-2-yloxyethoxy)-3-[[3-(2-propan-2-yloxyethoxy)phenyl]methyl]benzene
CID 153498414
[4-[3-(2-propan-2-yloxyethoxy)propoxy]phenyl]methanamine
CID 43254235
5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline
CID 79843008
1,3-dibromo-5-propoxybenzene
CID 58270933

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine (CID 102814524) is [3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine is CC(C)OCCOc1cc(Br)cc(CN)c1.
What is the InChIKey of [3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine?
The InChIKey is IHESLHPHFWNEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(2)15-3-4-16-12-6-10(8-14)5-11(13)7-12/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of [3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine?
[3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine has a molecular weight of 288.19 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine is sourced from PubChem (CID 102814524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).