(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine

C13H20BrNO2 — CID 7139507

IUPAC(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
SMILESCCCCCOc1c(Br)cc(CN)cc1OC
InChIInChI=1S/C13H20BrNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9,15H2,1-2H3
InChIKeyYRGUKLTTWZLNOS-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.49
Rot. Bonds7

About (3-bromo-5-methoxy-4-pentoxyphenyl)methanamine

(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine (PubChem CID 7139507) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (3-bromo-5-methoxy-4-pentoxyphenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
PubChem CID7139507
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
SMILESCCCCCOc1c(Br)cc(CN)cc1OC
InChIInChI=1S/C13H20BrNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9,15H2,1-2H3
InChIKeyYRGUKLTTWZLNOS-UHFFFAOYSA-N
XLogP3.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.49
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-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052
(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
CID 7139506
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N,N-diethylethanamine
CID 43622229
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
[3,5-dimethoxy-4-(4-methoxybutoxy)phenyl]methanamine
CID 104646966
(3,5-dibromo-4-propoxyphenyl)methanamine
CID 107741477
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
(3-bromo-5-methoxy-4-octoxyphenyl)methyl methanesulfonate;ethane
CID 143216155
2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
CID 63420977
3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methoxy-4-pentoxyphenyl)methanamine?
The IUPAC name of (3-bromo-5-methoxy-4-pentoxyphenyl)methanamine (CID 7139507) is (3-bromo-5-methoxy-4-pentoxyphenyl)methanamine.
What is the SMILES notation for (3-bromo-5-methoxy-4-pentoxyphenyl)methanamine?
The canonical SMILES for (3-bromo-5-methoxy-4-pentoxyphenyl)methanamine is CCCCCOc1c(Br)cc(CN)cc1OC.
What is the InChIKey of (3-bromo-5-methoxy-4-pentoxyphenyl)methanamine?
The InChIKey is YRGUKLTTWZLNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9,15H2,1-2H3.
What are the key properties of (3-bromo-5-methoxy-4-pentoxyphenyl)methanamine?
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine has a molecular weight of 302.21 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methoxy-4-pentoxyphenyl)methanamine is sourced from PubChem (CID 7139507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).