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

C13H21BrN2O — CID 107442609

IUPACN'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine
SMILESCOc1cc(Br)cc(NCC(CN)C(C)C)c1
InChIInChI=1S/C13H21BrN2O/c1-9(2)10(7-15)8-16-12-4-11(14)5-13(6-12)17-3/h4-6,9-10,16H,7-8,15H2,1-3H3
InChIKeyTZROLXLFHDZEED-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.10
Rot. Bonds6

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

N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine (PubChem CID 107442609) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine
PubChem CID107442609
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC NameN'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine
SMILESCOc1cc(Br)cc(NCC(CN)C(C)C)c1
InChIInChI=1S/C13H21BrN2O/c1-9(2)10(7-15)8-16-12-4-11(14)5-13(6-12)17-3/h4-6,9-10,16H,7-8,15H2,1-3H3
InChIKeyTZROLXLFHDZEED-UHFFFAOYSA-N
XLogP3.10
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline
CID 107876350
3-amino-N-(3-bromo-5-methoxyphenyl)-2-methoxypropanamide
CID 106113513
N'-(3-ethoxyphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441924
3-bromo-5-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 82867863
methyl 2-(3-bromo-5-methoxyanilino)acetate
CID 82867874
3-bromo-5-methoxy-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 82858303
4-(3-bromo-5-methoxyanilino)butan-1-ol
CID 82868117
5-[[2-(aminomethyl)-3-methylbutyl]amino]benzene-1,3-dicarboxamide
CID 107441237
(2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide
CID 82868308
N-(3-bromo-5-methoxyphenyl)-6-hydrazinyl-2-propan-2-ylpyrimidin-4-amine
CID 82858768
3-amino-N-(3-bromo-5-methoxyphenyl)-4,4-dimethylpentanamide
CID 82868226
3,5-dibromo-N-(2-methylpropyl)aniline
CID 154120132

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine (CID 107442609) is N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine is COc1cc(Br)cc(NCC(CN)C(C)C)c1.
What is the InChIKey of N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is TZROLXLFHDZEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-9(2)10(7-15)8-16-12-4-11(14)5-13(6-12)17-3/h4-6,9-10,16H,7-8,15H2,1-3H3.
What are the key properties of N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine?
N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 301.23 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 107442609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).