N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine

C12H18Cl2N2 — CID 15113309

IUPACN-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H18Cl2N2/c1-16(2)8-7-15-6-5-10-3-4-11(13)12(14)9-10/h3-4,9,15H,5-8H2,1-2H3
InChIKeyNKXIHNVTRPRYGU-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.69
Rot. Bonds6

About N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine

N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 15113309) has the molecular formula C12H18Cl2N2 and a molecular weight of 261.20 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID15113309
Molecular FormulaC12H18Cl2N2
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC NameN-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H18Cl2N2/c1-16(2)8-7-15-6-5-10-3-4-11(13)12(14)9-10/h3-4,9,15H,5-8H2,1-2H3
InChIKeyNKXIHNVTRPRYGU-UHFFFAOYSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine (CID 15113309) is N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is NKXIHNVTRPRYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2/c1-16(2)8-7-15-6-5-10-3-4-11(13)12(14)9-10/h3-4,9,15H,5-8H2,1-2H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 261.20 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 15113309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).