(1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine

C13H20BrNO — CID 102946639

IUPAC(1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine
SMILESCCC(CC)Oc1cc(Br)ccc1[C@@H](C)N
InChIInChI=1S/C13H20BrNO/c1-4-11(5-2)16-13-8-10(14)6-7-12(13)9(3)15/h6-9,11H,4-5,15H2,1-3H3/t9-/m1/s1
InChIKeyVXPVQGYGDXUDOH-SECBINFHSA-N
MW286.21 g/mol
LogP4.04
Rot. Bonds5

About (1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine

(1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine (PubChem CID 102946639) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is (1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine
PubChem CID102946639
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name(1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine
SMILESCCC(CC)Oc1cc(Br)ccc1[C@@H](C)N
InChIInChI=1S/C13H20BrNO/c1-4-11(5-2)16-13-8-10(14)6-7-12(13)9(3)15/h6-9,11H,4-5,15H2,1-3H3/t9-/m1/s1
InChIKeyVXPVQGYGDXUDOH-SECBINFHSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile
CID 102946884
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
CID 102947307
1-[4-bromo-2-(ethoxymethoxy)phenyl]ethanamine
CID 102946236
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanamine
CID 102946643
1-[4-bromo-2-(2-methylphenoxy)phenyl]ethanamine
CID 82976080
4-bromo-2-chloro-1-pentan-3-yloxybenzene
CID 68867581
(1S)-1-[4-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 102946973
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
CID 102947266
1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 102946275

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine?
The IUPAC name of (1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine (CID 102946639) is (1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine.
What is the SMILES notation for (1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine?
The canonical SMILES for (1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine is CCC(CC)Oc1cc(Br)ccc1[C@@H](C)N.
What is the InChIKey of (1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine?
The InChIKey is VXPVQGYGDXUDOH-SECBINFHSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-4-11(5-2)16-13-8-10(14)6-7-12(13)9(3)15/h6-9,11H,4-5,15H2,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine?
(1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine has a molecular weight of 286.21 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine is sourced from PubChem (CID 102946639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).