[3-bromo-4-(pentoxymethyl)phenyl]methanamine

C13H20BrNO — CID 102772646

IUPAC[3-bromo-4-(pentoxymethyl)phenyl]methanamine
SMILESCCCCCOCc1ccc(CN)cc1Br
InChIInChI=1S/C13H20BrNO/c1-2-3-4-7-16-10-12-6-5-11(9-15)8-13(12)14/h5-6,8H,2-4,7,9-10,15H2,1H3
InChIKeyQZPBYBIUXHRUJJ-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.61
Rot. Bonds7

About [3-bromo-4-(pentoxymethyl)phenyl]methanamine

[3-bromo-4-(pentoxymethyl)phenyl]methanamine (PubChem CID 102772646) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is [3-bromo-4-(pentoxymethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(pentoxymethyl)phenyl]methanamine
PubChem CID102772646
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name[3-bromo-4-(pentoxymethyl)phenyl]methanamine
SMILESCCCCCOCc1ccc(CN)cc1Br
InChIInChI=1S/C13H20BrNO/c1-2-3-4-7-16-10-12-6-5-11(9-15)8-13(12)14/h5-6,8H,2-4,7,9-10,15H2,1H3
InChIKeyQZPBYBIUXHRUJJ-UHFFFAOYSA-N
XLogP3.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.61
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-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
CID 103181139
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212
[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
CID 102772379
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
[5-fluoro-2-(hexoxymethyl)phenyl]methanamine
CID 63289474
[2-fluoro-5-(heptoxymethyl)phenyl]methanamine
CID 107878945
[4-(aminomethyl)-3-bromophenyl]methanamine;hydrochloride
CID 162330321
[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
CID 102773013
4-bromo-2-fluoro-1-(heptoxymethyl)benzene
CID 63457543
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(pentoxymethyl)phenyl]methanamine?
The IUPAC name of [3-bromo-4-(pentoxymethyl)phenyl]methanamine (CID 102772646) is [3-bromo-4-(pentoxymethyl)phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(pentoxymethyl)phenyl]methanamine?
The canonical SMILES for [3-bromo-4-(pentoxymethyl)phenyl]methanamine is CCCCCOCc1ccc(CN)cc1Br.
What is the InChIKey of [3-bromo-4-(pentoxymethyl)phenyl]methanamine?
The InChIKey is QZPBYBIUXHRUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-2-3-4-7-16-10-12-6-5-11(9-15)8-13(12)14/h5-6,8H,2-4,7,9-10,15H2,1H3.
What are the key properties of [3-bromo-4-(pentoxymethyl)phenyl]methanamine?
[3-bromo-4-(pentoxymethyl)phenyl]methanamine has a molecular weight of 286.21 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(pentoxymethyl)phenyl]methanamine is sourced from PubChem (CID 102772646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).