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

C17H20BrNO — CID 102947145

IUPAC(1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
SMILESCc1ccc(C)c(COc2cc(Br)ccc2[C@H](C)N)c1
InChIInChI=1S/C17H20BrNO/c1-11-4-5-12(2)14(8-11)10-20-17-9-15(18)6-7-16(17)13(3)19/h4-9,13H,10,19H2,1-3H3/t13-/m0/s1
InChIKeyNWVSPLDWTQRKLE-ZDUSSCGKSA-N
MW334.26 g/mol
LogP4.66
Rot. Bonds4

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

(1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine (PubChem CID 102947145) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
PubChem CID102947145
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name(1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
SMILESCc1ccc(C)c(COc2cc(Br)ccc2[C@H](C)N)c1
InChIInChI=1S/C17H20BrNO/c1-11-4-5-12(2)14(8-11)10-20-17-9-15(18)6-7-16(17)13(3)19/h4-9,13H,10,19H2,1-3H3/t13-/m0/s1
InChIKeyNWVSPLDWTQRKLE-ZDUSSCGKSA-N
XLogP4.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(2,5-dimethylphenyl)methoxy]-4-methylphenyl]ethanamine
CID 63641471
(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
CID 106861964
(1S)-1-[2-[(4-bromo-2-chlorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 104862274
(1S)-1-[5-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 78944614
(1R)-1-[4-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanamine
CID 102946671
4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 82975522
1-[2-[(5-bromo-2-pyridinyl)methoxy]-4-methylphenyl]ethanamine
CID 104796365
(1R)-1-[4-bromo-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 103046500
(1S)-1-[4-bromo-2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 102947100
(1R)-1-[2-[(2-bromo-4-fluorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947233
(1S)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methylphenyl]ethanamine
CID 63650101

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine (CID 102947145) is (1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine is Cc1ccc(C)c(COc2cc(Br)ccc2[C@H](C)N)c1.
What is the InChIKey of (1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine?
The InChIKey is NWVSPLDWTQRKLE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-11-4-5-12(2)14(8-11)10-20-17-9-15(18)6-7-16(17)13(3)19/h4-9,13H,10,19H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine?
(1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine has a molecular weight of 334.26 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 102947145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).