N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine

C13H20BrNO2 — CID 29227219

IUPACN-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1c(Br)cc(CNCC)cc1OC
InChIInChI=1S/C13H20BrNO2/c1-4-6-17-13-11(14)7-10(9-15-5-2)8-12(13)16-3/h7-8,15H,4-6,9H2,1-3H3
InChIKeyBSTXSOOWQLDCLR-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.36
Rot. Bonds7

About N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine

N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine (PubChem CID 29227219) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
PubChem CID29227219
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1c(Br)cc(CNCC)cc1OC
InChIInChI=1S/C13H20BrNO2/c1-4-6-17-13-11(14)7-10(9-15-5-2)8-12(13)16-3/h7-8,15H,4-6,9H2,1-3H3
InChIKeyBSTXSOOWQLDCLR-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 82685518
1-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934145
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-cyclopentylmethanamine
CID 43431113
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 29227314
N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
CID 55028387
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-cyclopropylpropan-1-amine
CID 115592741
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]-N-ethylacetamide
CID 43622324
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine (CID 29227219) is N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine is CCCOc1c(Br)cc(CNCC)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine?
The InChIKey is BSTXSOOWQLDCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-4-6-17-13-11(14)7-10(9-15-5-2)8-12(13)16-3/h7-8,15H,4-6,9H2,1-3H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine?
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine has a molecular weight of 302.21 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 29227219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).