3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine

C13H21BrN2O — CID 117040347

IUPAC3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
SMILESCOc1ccc(Br)cc1CN(C)C(C)CCN
InChIInChI=1S/C13H21BrN2O/c1-10(6-7-15)16(2)9-11-8-12(14)4-5-13(11)17-3/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyYUNYPSCPRXYJNG-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.63
Rot. Bonds6

About 3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine

3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine (PubChem CID 117040347) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
PubChem CID117040347
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
SMILESCOc1ccc(Br)cc1CN(C)C(C)CCN
InChIInChI=1S/C13H21BrN2O/c1-10(6-7-15)16(2)9-11-8-12(14)4-5-13(11)17-3/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyYUNYPSCPRXYJNG-UHFFFAOYSA-N
XLogP2.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 63225677
3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine
CID 117040232
2-N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-N,3-dimethylbutane-1,2-diamine
CID 115138344
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
3-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040350
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137594
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylbutan-1-amine
CID 54971591
N-(1-aminopropan-2-yl)-2-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 119583075
3-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040436
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870844
(2R)-4-(5-bromo-2-methoxyphenyl)butan-2-amine
CID 94231283
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 93367470

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine (CID 117040347) is 3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine is COc1ccc(Br)cc1CN(C)C(C)CCN.
What is the InChIKey of 3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine?
The InChIKey is YUNYPSCPRXYJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-10(6-7-15)16(2)9-11-8-12(14)4-5-13(11)17-3/h4-5,8,10H,6-7,9,15H2,1-3H3.
What are the key properties of 3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine?
3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine has a molecular weight of 301.23 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 117040347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).