N,N'-diethyl-N'-hexadecylethane-1,2-diamine

C22H48N2 — CID 154098014

IUPACN,N'-diethyl-N'-hexadecylethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCN(CC)CCNCC
InChIInChI=1S/C22H48N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(6-3)22-20-23-5-2/h23H,4-22H2,1-3H3
InChIKeyTXOFCSVVOWDBKL-UHFFFAOYSA-N
MW340.64 g/mol
LogP6.40
Rot. Bonds20

About N,N'-diethyl-N'-hexadecylethane-1,2-diamine

N,N'-diethyl-N'-hexadecylethane-1,2-diamine (PubChem CID 154098014) has the molecular formula C22H48N2 and a molecular weight of 340.64 g/mol. Its IUPAC name is N,N'-diethyl-N'-hexadecylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-diethyl-N'-hexadecylethane-1,2-diamine
PubChem CID154098014
Molecular FormulaC22H48N2
Molecular Weight340.64 g/mol
Exact Mass340.38
IUPAC NameN,N'-diethyl-N'-hexadecylethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCN(CC)CCNCC
InChIInChI=1S/C22H48N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(6-3)22-20-23-5-2/h23H,4-22H2,1-3H3
InChIKeyTXOFCSVVOWDBKL-UHFFFAOYSA-N
XLogP6.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.64
LogP ≤ 56.40
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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Related Compounds

N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
CID 21492340
N'-butyl-N'-ethyl-N-propylethane-1,2-diamine
CID 61386883
N-docosyl-N',N'-diethylethane-1,2-diamine
CID 154021468
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
N-decyl-N',N'-diethyloctane-1,8-diamine
CID 54513384
N,N,N'-triethyl-N'-tetradecylpropane-1,3-diamine
CID 19837420
N-ethyl-N-propyldecan-1-amine
CID 56933807
propane;N,N',N'-triethylethane-1,2-diamine
CID 157059256
N'-decyl-N-ethyl-N'-methylethane-1,2-diamine
CID 63526975
N-butyl-N-ethylbutan-1-amine;N-ethyl-N-pentylpentan-1-amine
CID 160957267
N'-dodecyl-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 63528013
decane;N,N-diethylbutan-1-amine;N,N-diethylethanamine;N,N-diethylhexan-1-amine;N,N-diethylpentan-1-amine;N,N-diethylpropan-1-amine;N-ethylpentan-1-amine;N-ethylpropan-1-amine;heptane;hexane;nonane;octane;pentane;N-propylpentan-1-amine;N-propylpropan-1-amine
CID 167691953

Frequently Asked Questions

What is the IUPAC name of N,N'-diethyl-N'-hexadecylethane-1,2-diamine?
The IUPAC name of N,N'-diethyl-N'-hexadecylethane-1,2-diamine (CID 154098014) is N,N'-diethyl-N'-hexadecylethane-1,2-diamine.
What is the SMILES notation for N,N'-diethyl-N'-hexadecylethane-1,2-diamine?
The canonical SMILES for N,N'-diethyl-N'-hexadecylethane-1,2-diamine is CCCCCCCCCCCCCCCCN(CC)CCNCC.
What is the InChIKey of N,N'-diethyl-N'-hexadecylethane-1,2-diamine?
The InChIKey is TXOFCSVVOWDBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(6-3)22-20-23-5-2/h23H,4-22H2,1-3H3.
What are the key properties of N,N'-diethyl-N'-hexadecylethane-1,2-diamine?
N,N'-diethyl-N'-hexadecylethane-1,2-diamine has a molecular weight of 340.64 g/mol, XLogP of 6.40, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diethyl-N'-hexadecylethane-1,2-diamine is sourced from PubChem (CID 154098014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).