(1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine

C15H24BrNO — CID 114200049

IUPAC(1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine
SMILESCC(C)CC(C)COc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C15H24BrNO/c1-10(2)7-11(3)9-18-15-6-5-13(16)8-14(15)12(4)17/h5-6,8,10-12H,7,9,17H2,1-4H3/t11?,12-/m0/s1
InChIKeyOCXYBQWKYASEBQ-KIYNQFGBSA-N
MW314.27 g/mol
LogP4.53
Rot. Bonds6

About (1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine

(1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine (PubChem CID 114200049) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine
PubChem CID114200049
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name(1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine
SMILESCC(C)CC(C)COc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C15H24BrNO/c1-10(2)7-11(3)9-18-15-6-5-13(16)8-14(15)12(4)17/h5-6,8,10-12H,7,9,17H2,1-4H3/t11?,12-/m0/s1
InChIKeyOCXYBQWKYASEBQ-KIYNQFGBSA-N
XLogP4.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-1-phenylethanol
CID 63367802
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
CID 63367943
1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
CID 114189769
(1R)-1-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]ethanamine
CID 63367823
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863285
(1S)-1-(5-bromo-2-propan-2-yloxyphenyl)ethanamine
CID 78936916
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
(1R)-1-[5-bromo-2-(2-chloroprop-2-enoxy)phenyl]ethanamine
CID 63367642

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine (CID 114200049) is (1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine is CC(C)CC(C)COc1ccc(Br)cc1[C@H](C)N.
What is the InChIKey of (1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine?
The InChIKey is OCXYBQWKYASEBQ-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-10(2)7-11(3)9-18-15-6-5-13(16)8-14(15)12(4)17/h5-6,8,10-12H,7,9,17H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of (1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine?
(1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine has a molecular weight of 314.27 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine is sourced from PubChem (CID 114200049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).