1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine

C17H28BrNO — CID 43311377

IUPAC1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine
SMILESCCOc1ccc(Br)cc1C(N)CC(C)CC(C)(C)C
InChIInChI=1S/C17H28BrNO/c1-6-20-16-8-7-13(18)10-14(16)15(19)9-12(2)11-17(3,4)5/h7-8,10,12,15H,6,9,11,19H2,1-5H3
InChIKeyPENNSCGRBHCNTL-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.31
Rot. Bonds6

About 1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine

1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine (PubChem CID 43311377) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine
PubChem CID43311377
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine
SMILESCCOc1ccc(Br)cc1C(N)CC(C)CC(C)(C)C
InChIInChI=1S/C17H28BrNO/c1-6-20-16-8-7-13(18)10-14(16)15(19)9-12(2)11-17(3,4)5/h7-8,10,12,15H,6,9,11,19H2,1-5H3
InChIKeyPENNSCGRBHCNTL-UHFFFAOYSA-N
XLogP5.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate
CID 62942372
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene
CID 55200436
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171226083
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
CID 171260462
(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241804
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262938
1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
CID 114189769

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine (CID 43311377) is 1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine is CCOc1ccc(Br)cc1C(N)CC(C)CC(C)(C)C.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine?
The InChIKey is PENNSCGRBHCNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-6-20-16-8-7-13(18)10-14(16)15(19)9-12(2)11-17(3,4)5/h7-8,10,12,15H,6,9,11,19H2,1-5H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine?
1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 43311377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).