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

C11H16Cl2N2 — CID 115196851

IUPAC1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine
SMILESCC(N)CNCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H16Cl2N2/c1-8(14)7-15-5-4-9-2-3-10(12)11(13)6-9/h2-3,6,8,15H,4-5,7,14H2,1H3
InChIKeyKKBNMFAEEWBTKH-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.47
Rot. Bonds5

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

1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine (PubChem CID 115196851) has the molecular formula C11H16Cl2N2 and a molecular weight of 247.17 g/mol. Its IUPAC name is 1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine
PubChem CID115196851
Molecular FormulaC11H16Cl2N2
Molecular Weight247.17 g/mol
Exact Mass246.07
IUPAC Name1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine
SMILESCC(N)CNCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H16Cl2N2/c1-8(14)7-15-5-4-9-2-3-10(12)11(13)6-9/h2-3,6,8,15H,4-5,7,14H2,1H3
InChIKeyKKBNMFAEEWBTKH-UHFFFAOYSA-N
XLogP2.47
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-1-pyrrolidineethanamine
CID 126388
N1-(2-(3,4-Dichlorophenyl)ethyl)-N1,N2,N2-trimethyl-1,2-ethanediamine
CID 188914
3,4-Dichlorophenethylamine
CID 217958
1-(2-(3,4-Dichlorophenyl)ethyl)-4-methylpiperazine
CID 574780
3-(3,4-Dichlorophenyl)-2-nortropene
CID 10220657
(RS/SR)-2-[1-(3,4-dichlorophenyl)butyl]piperidine
CID 16102764
1-[2-(3,4-Dichlorophenyl)ethyl]-4-propylpiperazine
CID 587944
[2-(3-Chlorophenyl)ethyl](methyl)amine
CID 10583272
1-(2-(3,4-Dichlorophenyl)ethyl)piperazine
CID 44314387
6,7-dichloro-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 9813197
Piperazine, 1-[3-fluoropropyl]-4-[2-(3,4-dichlorophenyl)ethyl]-
CID 594236
Piperazine, 1-[5-fluoropentyl]-4-[2-(3,4-dichlorophenyl)ethyl]-
CID 604376

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine?
The IUPAC name of 1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine (CID 115196851) is 1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine?
The canonical SMILES for 1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine is CC(N)CNCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine?
The InChIKey is KKBNMFAEEWBTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2/c1-8(14)7-15-5-4-9-2-3-10(12)11(13)6-9/h2-3,6,8,15H,4-5,7,14H2,1H3.
What are the key properties of 1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine?
1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine has a molecular weight of 247.17 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine is sourced from PubChem (CID 115196851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).