1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine

C15H25BrN2O — CID 116913502

IUPAC1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine
SMILESCOc1ccc(Br)cc1C(C(CN)C(C)C)N(C)C
InChIInChI=1S/C15H25BrN2O/c1-10(2)13(9-17)15(18(3)4)12-8-11(16)6-7-14(12)19-5/h6-8,10,13,15H,9,17H2,1-5H3
InChIKeyIZHDPBWJTXWIRY-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.29
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine

1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine (PubChem CID 116913502) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine
PubChem CID116913502
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine
SMILESCOc1ccc(Br)cc1C(C(CN)C(C)C)N(C)C
InChIInChI=1S/C15H25BrN2O/c1-10(2)13(9-17)15(18(3)4)12-8-11(16)6-7-14(12)19-5/h6-8,10,13,15H,9,17H2,1-5H3
InChIKeyIZHDPBWJTXWIRY-UHFFFAOYSA-N
XLogP3.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913696
4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine
CID 107443576
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571921
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658610
(5-bromo-2-methoxyphenyl)-(dimethylamino)methanethiol
CID 116909388
1-(5-bromo-2-methoxyphenyl)-N-(1-cyclopropylethyl)-N-methylethane-1,2-diamine
CID 43568967
1-(5-chloro-2-methoxyphenyl)-N,N,2-trimethylpropane-1,3-diamine
CID 116904651
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81059414
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
1-(5-bromo-2-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine
CID 43141158
1-(5-bromo-2-methoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273515
1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine
CID 116909226

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine (CID 116913502) is 1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine is COc1ccc(Br)cc1C(C(CN)C(C)C)N(C)C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is IZHDPBWJTXWIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-10(2)13(9-17)15(18(3)4)12-8-11(16)6-7-14(12)19-5/h6-8,10,13,15H,9,17H2,1-5H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine?
1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 329.28 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 116913502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).