1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine

C18H22BrNO — CID 102946440

IUPAC1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
SMILESCC(C)c1ccc(COc2cc(Br)ccc2C(C)N)cc1
InChIInChI=1S/C18H22BrNO/c1-12(2)15-6-4-14(5-7-15)11-21-18-10-16(19)8-9-17(18)13(3)20/h4-10,12-13H,11,20H2,1-3H3
InChIKeyQSQMSDSHNGJWCB-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.17
Rot. Bonds5

About 1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine

1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine (PubChem CID 102946440) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
PubChem CID102946440
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
SMILESCC(C)c1ccc(COc2cc(Br)ccc2C(C)N)cc1
InChIInChI=1S/C18H22BrNO/c1-12(2)15-6-4-14(5-7-15)11-21-18-10-16(19)8-9-17(18)13(3)20/h4-10,12-13H,11,20H2,1-3H3
InChIKeyQSQMSDSHNGJWCB-UHFFFAOYSA-N
XLogP5.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 114672595
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
(1R)-1-[2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 28973755
1-[2-[(4-bromophenyl)methoxy]phenyl]ethanamine
CID 60879192
(1R)-1-[4-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanamine
CID 102946671
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
1-[4-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 55244186
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
(1S)-1-[4-bromo-2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 102947100
(1R)-1-[4-bromo-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 103046500
(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
CID 106861964
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine (CID 102946440) is 1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine is CC(C)c1ccc(COc2cc(Br)ccc2C(C)N)cc1.
What is the InChIKey of 1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine?
The InChIKey is QSQMSDSHNGJWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-12(2)15-6-4-14(5-7-15)11-21-18-10-16(19)8-9-17(18)13(3)20/h4-10,12-13H,11,20H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine?
1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine has a molecular weight of 348.28 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 102946440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).