1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine

C12H19BrN2O — CID 116934007

IUPAC1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine
SMILESCOc1ccc(Br)cc1C(N)C(C)CCN
InChIInChI=1S/C12H19BrN2O/c1-8(5-6-14)12(15)10-7-9(13)3-4-11(10)16-2/h3-4,7-8,12H,5-6,14-15H2,1-2H3
InChIKeyXSFWAONASYLHMY-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.44
Rot. Bonds5

About 1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine

1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine (PubChem CID 116934007) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine
PubChem CID116934007
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine
SMILESCOc1ccc(Br)cc1C(N)C(C)CCN
InChIInChI=1S/C12H19BrN2O/c1-8(5-6-14)12(15)10-7-9(13)3-4-11(10)16-2/h3-4,7-8,12H,5-6,14-15H2,1-2H3
InChIKeyXSFWAONASYLHMY-UHFFFAOYSA-N
XLogP2.44
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221153
(1R)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201616
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-amine
CID 43149088
1-(4-bromo-2-methoxyphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044773
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
3-(5-bromo-2-methoxyphenyl)butane-1-thiol
CID 83933737
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171201596
(5-bromo-2-methoxyphenyl)-methoxymethanamine
CID 116947257
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine (CID 116934007) is 1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine is COc1ccc(Br)cc1C(N)C(C)CCN.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine?
The InChIKey is XSFWAONASYLHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-8(5-6-14)12(15)10-7-9(13)3-4-11(10)16-2/h3-4,7-8,12H,5-6,14-15H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine?
1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine has a molecular weight of 287.20 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine is sourced from PubChem (CID 116934007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).