N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine

C17H26BrNO2 — CID 104658037

IUPACN-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine
SMILESCCCOc1ccc(C(NCC)C2CCCCO2)cc1Br
InChIInChI=1S/C17H26BrNO2/c1-3-10-20-15-9-8-13(12-14(15)18)17(19-4-2)16-7-5-6-11-21-16/h8-9,12,16-17,19H,3-7,10-11H2,1-2H3
InChIKeyHPCSVGZYMBRIIS-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.46
Rot. Bonds7

About N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine

N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine (PubChem CID 104658037) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine
PubChem CID104658037
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC NameN-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine
SMILESCCCOc1ccc(C(NCC)C2CCCCO2)cc1Br
InChIInChI=1S/C17H26BrNO2/c1-3-10-20-15-9-8-13(12-14(15)18)17(19-4-2)16-7-5-6-11-21-16/h8-9,12,16-17,19H,3-7,10-11H2,1-2H3
InChIKeyHPCSVGZYMBRIIS-UHFFFAOYSA-N
XLogP4.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine
CID 104657440
N-[oxolan-2-yl-(4-propoxyphenyl)methyl]ethanamine
CID 65328700
N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 104658099
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine
CID 62215137
N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine
CID 62213531
N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104657639
N-[(3-bromo-4-ethoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 104657640
N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine
CID 65018549
N-[(2-methylquinolin-6-yl)-(oxan-2-yl)methyl]ethanamine
CID 105020825
2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
CID 104661944
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine (CID 104658037) is N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine is CCCOc1ccc(C(NCC)C2CCCCO2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine?
The InChIKey is HPCSVGZYMBRIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-3-10-20-15-9-8-13(12-14(15)18)17(19-4-2)16-7-5-6-11-21-16/h8-9,12,16-17,19H,3-7,10-11H2,1-2H3.
What are the key properties of N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine?
N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine has a molecular weight of 356.30 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine is sourced from PubChem (CID 104658037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).