[3-bromo-5-(4-methylpentoxy)phenyl]methanamine

C13H20BrNO — CID 102814559

IUPAC[3-bromo-5-(4-methylpentoxy)phenyl]methanamine
SMILESCC(C)CCCOc1cc(Br)cc(CN)c1
InChIInChI=1S/C13H20BrNO/c1-10(2)4-3-5-16-13-7-11(9-15)6-12(14)8-13/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyHYBGZUBONIJXKR-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.72
Rot. Bonds6

About [3-bromo-5-(4-methylpentoxy)phenyl]methanamine

[3-bromo-5-(4-methylpentoxy)phenyl]methanamine (PubChem CID 102814559) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is [3-bromo-5-(4-methylpentoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(4-methylpentoxy)phenyl]methanamine
PubChem CID102814559
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name[3-bromo-5-(4-methylpentoxy)phenyl]methanamine
SMILESCC(C)CCCOc1cc(Br)cc(CN)c1
InChIInChI=1S/C13H20BrNO/c1-10(2)4-3-5-16-13-7-11(9-15)6-12(14)8-13/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyHYBGZUBONIJXKR-UHFFFAOYSA-N
XLogP3.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 102814524
[3-bromo-5-(2-butoxyethoxy)phenyl]methanamine
CID 102814553
[3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine
CID 106664811
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
(3-bromo-5-methoxyphenyl)methanamine
CID 53414441
1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine
CID 102814709
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine
CID 81294772
4-(3,5-dibromophenoxy)butan-1-amine
CID 58473620
[3-bromo-5-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine
CID 102814566
[3-bromo-5-(2-ethoxyphenoxy)phenyl]methanamine
CID 102814466
[2-methyl-4-(4-methylpentoxy)phenyl]methanamine
CID 81279223

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(4-methylpentoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-5-(4-methylpentoxy)phenyl]methanamine (CID 102814559) is [3-bromo-5-(4-methylpentoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(4-methylpentoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-(4-methylpentoxy)phenyl]methanamine is CC(C)CCCOc1cc(Br)cc(CN)c1.
What is the InChIKey of [3-bromo-5-(4-methylpentoxy)phenyl]methanamine?
The InChIKey is HYBGZUBONIJXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-10(2)4-3-5-16-13-7-11(9-15)6-12(14)8-13/h6-8,10H,3-5,9,15H2,1-2H3.
What are the key properties of [3-bromo-5-(4-methylpentoxy)phenyl]methanamine?
[3-bromo-5-(4-methylpentoxy)phenyl]methanamine has a molecular weight of 286.21 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(4-methylpentoxy)phenyl]methanamine is sourced from PubChem (CID 102814559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).