N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine

C12H18BrClN2 — CID 170696011

IUPACN'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine
SMILESCCN(CCN)C(C)c1cccc(Br)c1Cl
InChIInChI=1S/C12H18BrClN2/c1-3-16(8-7-15)9(2)10-5-4-6-11(13)12(10)14/h4-6,9H,3,7-8,15H2,1-2H3
InChIKeyJJXIYDMMHZAXDD-UHFFFAOYSA-N
MW305.65 g/mol
LogP3.44
Rot. Bonds5

About N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine

N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine (PubChem CID 170696011) has the molecular formula C12H18BrClN2 and a molecular weight of 305.65 g/mol. Its IUPAC name is N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine
PubChem CID170696011
Molecular FormulaC12H18BrClN2
Molecular Weight305.65 g/mol
Exact Mass304.03
IUPAC NameN'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine
SMILESCCN(CCN)C(C)c1cccc(Br)c1Cl
InChIInChI=1S/C12H18BrClN2/c1-3-16(8-7-15)9(2)10-5-4-6-11(13)12(10)14/h4-6,9H,3,7-8,15H2,1-2H3
InChIKeyJJXIYDMMHZAXDD-UHFFFAOYSA-N
XLogP3.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.65
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-ethyl-N'-[1-(4-propan-2-ylphenyl)ethyl]ethane-1,2-diamine
CID 114231042
N'-[1-(3-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine;dihydrochloride
CID 170305796
N'-[(1R)-1-(3-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine;hydrochloride
CID 176718534
(1R)-1-(3-bromo-2-chlorophenyl)ethanamine
CID 121347621
3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile
CID 170695985
1-(3-bromo-2-chlorophenyl)-3-methylbutan-1-amine
CID 115782025
1-(3-bromo-2-chlorophenyl)-4-methylpentan-1-ol
CID 115783703
1-(3-bromo-2-chlorophenyl)-2-ethoxyethanamine
CID 105007829
1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044258
(1S)-1-(3-bromo-2-chlorophenyl)-2-methoxyethanamine
CID 131128367
(3-bromo-2-chlorophenyl)-(2-ethoxyphenyl)methanamine
CID 115853550
2-chloro-1-fluoro-3-pentan-2-ylbenzene
CID 166688461

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine?
The IUPAC name of N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine (CID 170696011) is N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine?
The canonical SMILES for N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine is CCN(CCN)C(C)c1cccc(Br)c1Cl.
What is the InChIKey of N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine?
The InChIKey is JJXIYDMMHZAXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2/c1-3-16(8-7-15)9(2)10-5-4-6-11(13)12(10)14/h4-6,9H,3,7-8,15H2,1-2H3.
What are the key properties of N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine?
N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine has a molecular weight of 305.65 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 170696011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).