N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine

C16H19BrN2O — CID 65383167

IUPACN-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine
SMILESCOc1ccc(Br)cc1C(CN)NCc1ccccc1
InChIInChI=1S/C16H19BrN2O/c1-20-16-8-7-13(17)9-14(16)15(10-18)19-11-12-5-3-2-4-6-12/h2-9,15,19H,10-11,18H2,1H3
InChIKeyKNEYKQDXLMUAFQ-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.25
Rot. Bonds6

About N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine

N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine (PubChem CID 65383167) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine
PubChem CID65383167
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC NameN-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine
SMILESCOc1ccc(Br)cc1C(CN)NCc1ccccc1
InChIInChI=1S/C16H19BrN2O/c1-20-16-8-7-13(17)9-14(16)15(10-18)19-11-12-5-3-2-4-6-12/h2-9,15,19H,10-11,18H2,1H3
InChIKeyKNEYKQDXLMUAFQ-UHFFFAOYSA-N
XLogP3.25
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine
CID 113465486
1-(5-bromo-2-methoxyphenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 65377367
N-benzyl-1-(2-methoxyphenyl)propan-1-amine
CID 43435153
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124
N-benzyl-1-(3,4-dimethylphenyl)ethane-1,2-diamine
CID 65385280
1-(5-bromo-2-methoxyphenyl)-N-ethyl-2-(3-methylphenyl)ethanamine
CID 63507204
N-ethyl-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 62066193
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171201596

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine (CID 65383167) is N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine is COc1ccc(Br)cc1C(CN)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine?
The InChIKey is KNEYKQDXLMUAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-20-16-8-7-13(17)9-14(16)15(10-18)19-11-12-5-3-2-4-6-12/h2-9,15,19H,10-11,18H2,1H3.
What are the key properties of N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine?
N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine has a molecular weight of 335.25 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 65383167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).