N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine

C12H19BrN2O — CID 115205817

IUPACN'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
SMILESCCNCCNCc1cc(Br)ccc1OC
InChIInChI=1S/C12H19BrN2O/c1-3-14-6-7-15-9-10-8-11(13)4-5-12(10)16-2/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyIWUXKIAYKKDINQ-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.16
Rot. Bonds7

About N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine

N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine (PubChem CID 115205817) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
PubChem CID115205817
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC NameN'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
SMILESCCNCCNCc1cc(Br)ccc1OC
InChIInChI=1S/C12H19BrN2O/c1-3-14-6-7-15-9-10-8-11(13)4-5-12(10)16-2/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyIWUXKIAYKKDINQ-UHFFFAOYSA-N
XLogP2.16
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119506812
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205811
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine
CID 95770871
N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203177

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine?
The IUPAC name of N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine (CID 115205817) is N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine.
What is the SMILES notation for N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine?
The canonical SMILES for N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine is CCNCCNCc1cc(Br)ccc1OC.
What is the InChIKey of N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine?
The InChIKey is IWUXKIAYKKDINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-3-14-6-7-15-9-10-8-11(13)4-5-12(10)16-2/h4-5,8,14-15H,3,6-7,9H2,1-2H3.
What are the key properties of N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine?
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine has a molecular weight of 287.20 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine is sourced from PubChem (CID 115205817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).