2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine

C13H18BrNO2 — CID 117483419

IUPAC2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine
SMILESCOc1c(Br)cc(CCN)cc1OCC1CC1
InChIInChI=1S/C13H18BrNO2/c1-16-13-11(14)6-10(4-5-15)7-12(13)17-8-9-2-3-9/h6-7,9H,2-5,8,15H2,1H3
InChIKeyJMADXXPOTCOUBG-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.75
Rot. Bonds6

About 2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine

2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine (PubChem CID 117483419) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine
PubChem CID117483419
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine
SMILESCOc1c(Br)cc(CCN)cc1OCC1CC1
InChIInChI=1S/C13H18BrNO2/c1-16-13-11(14)6-10(4-5-15)7-12(13)17-8-9-2-3-9/h6-7,9H,2-5,8,15H2,1H3
InChIKeyJMADXXPOTCOUBG-UHFFFAOYSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine
CID 117460838
3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile
CID 117453044
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine
CID 107739535
3-(cyclopropylmethoxy)-4,5-dimethoxyaniline
CID 89149885
2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
CID 81114019
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503
2-[3-bromo-5-ethoxy-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 60906399
2-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-N-methylethanamine
CID 117428032
2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine
CID 61057141
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 54931340

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine?
The IUPAC name of 2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine (CID 117483419) is 2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine is COc1c(Br)cc(CCN)cc1OCC1CC1.
What is the InChIKey of 2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine?
The InChIKey is JMADXXPOTCOUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-16-13-11(14)6-10(4-5-15)7-12(13)17-8-9-2-3-9/h6-7,9H,2-5,8,15H2,1H3.
What are the key properties of 2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine?
2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine has a molecular weight of 300.20 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine is sourced from PubChem (CID 117483419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).