N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine

C17H21ClN2O — CID 104859131

IUPACN'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine
SMILESNCCN(CCOc1cccc(Cl)c1)Cc1ccccc1
InChIInChI=1S/C17H21ClN2O/c18-16-7-4-8-17(13-16)21-12-11-20(10-9-19)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14,19H2
InChIKeyLJPXEDVLOLVGOM-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.18
Rot. Bonds8

About N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine

N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine (PubChem CID 104859131) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine
PubChem CID104859131
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine
SMILESNCCN(CCOc1cccc(Cl)c1)Cc1ccccc1
InChIInChI=1S/C17H21ClN2O/c18-16-7-4-8-17(13-16)21-12-11-20(10-9-19)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14,19H2
InChIKeyLJPXEDVLOLVGOM-UHFFFAOYSA-N
XLogP3.18
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(3-chlorophenoxy)ethyl]-N'-ethylethane-1,2-diamine
CID 103102306
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
N'-[(3-chlorophenyl)methyl]-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine
CID 23907951
2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-phenylpropanamide
CID 119274381
5-(3-chlorophenoxy)pentan-1-amine;hydrochloride
CID 86262412
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
2-[2-[2-aminoethyl(benzyl)amino]ethoxy]ethanol
CID 61069966
2-[3-(aminomethyl)phenoxy]-N-benzyl-N-methylethanamine
CID 43253622
N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872158
3-[2-[(3-chlorophenyl)methyl-methylamino]ethoxy]aniline
CID 61413705
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine (CID 104859131) is N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine is NCCN(CCOc1cccc(Cl)c1)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine?
The InChIKey is LJPXEDVLOLVGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c18-16-7-4-8-17(13-16)21-12-11-20(10-9-19)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14,19H2.
What are the key properties of N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine?
N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine has a molecular weight of 304.82 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[2-(3-chlorophenoxy)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 104859131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).