3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine

C14H24BrN3O — CID 115120194

IUPAC3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine
SMILESCOc1ccc(C(C)(C)CNCC(N)CN)cc1Br
InChIInChI=1S/C14H24BrN3O/c1-14(2,9-18-8-11(17)7-16)10-4-5-13(19-3)12(15)6-10/h4-6,11,18H,7-9,16-17H2,1-3H3
InChIKeyYNHBRFIZKXSSOE-UHFFFAOYSA-N
MW330.27 g/mol
LogP1.61
Rot. Bonds7

About 3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine

3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine (PubChem CID 115120194) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine
PubChem CID115120194
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine
SMILESCOc1ccc(C(C)(C)CNCC(N)CN)cc1Br
InChIInChI=1S/C14H24BrN3O/c1-14(2,9-18-8-11(17)7-16)10-4-5-13(19-3)12(15)6-10/h4-6,11,18H,7-9,16-17H2,1-3H3
InChIKeyYNHBRFIZKXSSOE-UHFFFAOYSA-N
XLogP1.61
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[2-(4-bromophenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120181
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
2-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 62595876
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176120
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-hydroxyacetamide
CID 115140275
3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119678
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152172
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197549
N'-[2-(4-methoxy-3-propan-2-ylphenyl)-2-methylpropyl]ethane-1,2-diamine
CID 115195585
3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120210
1-(3-bromo-4-methoxyphenyl)-1,1-difluoropropan-2-amine
CID 116839256
N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine
CID 115262519

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine?
The IUPAC name of 3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine (CID 115120194) is 3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine.
What is the SMILES notation for 3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine?
The canonical SMILES for 3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine is COc1ccc(C(C)(C)CNCC(N)CN)cc1Br.
What is the InChIKey of 3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine?
The InChIKey is YNHBRFIZKXSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-14(2,9-18-8-11(17)7-16)10-4-5-13(19-3)12(15)6-10/h4-6,11,18H,7-9,16-17H2,1-3H3.
What are the key properties of 3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine?
3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine has a molecular weight of 330.27 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine is sourced from PubChem (CID 115120194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).