(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine

C12H18BrNO2 — CID 63367943

IUPAC(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
SMILESCOCCCOc1ccc(Br)cc1[C@@H](C)N
InChIInChI=1S/C12H18BrNO2/c1-9(14)11-8-10(13)4-5-12(11)16-7-3-6-15-2/h4-5,8-9H,3,6-7,14H2,1-2H3/t9-/m1/s1
InChIKeyPQHNJFDMGRMVGR-SECBINFHSA-N
MW288.19 g/mol
LogP2.88
Rot. Bonds6

About (1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine

(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine (PubChem CID 63367943) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
PubChem CID63367943
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
SMILESCOCCCOc1ccc(Br)cc1[C@@H](C)N
InChIInChI=1S/C12H18BrNO2/c1-9(14)11-8-10(13)4-5-12(11)16-7-3-6-15-2/h4-5,8-9H,3,6-7,14H2,1-2H3/t9-/m1/s1
InChIKeyPQHNJFDMGRMVGR-SECBINFHSA-N
XLogP2.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.88
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

1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
(1R)-1-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]ethanamine
CID 63367823
(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863285
(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine
CID 104805228
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine
CID 104893814
4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide
CID 63890948
(1R)-1-[5-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 78937362
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylethanamine
CID 103403029
3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide
CID 55191169

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine (CID 63367943) is (1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine is COCCCOc1ccc(Br)cc1[C@@H](C)N.
What is the InChIKey of (1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine?
The InChIKey is PQHNJFDMGRMVGR-SECBINFHSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(14)11-8-10(13)4-5-12(11)16-7-3-6-15-2/h4-5,8-9H,3,6-7,14H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine?
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine has a molecular weight of 288.19 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine is sourced from PubChem (CID 63367943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).