N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride

C15H24Cl2N2 — CID 17295622

IUPACN',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCC#Cc1ccccc1.Cl.Cl
InChIInChI=1S/C15H22N2.2ClH/c1-3-17(4-2)14-13-16-12-8-11-15-9-6-5-7-10-15;;/h5-7,9-10,16H,3-4,12-14H2,1-2H3;2*1H
InChIKeyCUJMSLLRSOLXFC-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.81
Rot. Bonds6

About N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride

N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride (PubChem CID 17295622) has the molecular formula C15H24Cl2N2 and a molecular weight of 303.28 g/mol. Its IUPAC name is N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride
PubChem CID17295622
Molecular FormulaC15H24Cl2N2
Molecular Weight303.28 g/mol
Exact Mass302.13
IUPAC NameN',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCC#Cc1ccccc1.Cl.Cl
InChIInChI=1S/C15H22N2.2ClH/c1-3-17(4-2)14-13-16-12-8-11-15-9-6-5-7-10-15;;/h5-7,9-10,16H,3-4,12-14H2,1-2H3;2*1H
InChIKeyCUJMSLLRSOLXFC-UHFFFAOYSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride (CID 17295622) is N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride is CCN(CC)CCNCC#Cc1ccccc1.Cl.Cl.
What is the InChIKey of N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride?
The InChIKey is CUJMSLLRSOLXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2.2ClH/c1-3-17(4-2)14-13-16-12-8-11-15-9-6-5-7-10-15;;/h5-7,9-10,16H,3-4,12-14H2,1-2H3;2*1H.
What are the key properties of N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride?
N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride has a molecular weight of 303.28 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(3-phenylprop-2-ynyl)ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17295622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).