N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine

C16H26N2 — CID 17214982

IUPACN',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine
SMILESCCN(CC)CCCNC/C=C/c1ccccc1
InChIInChI=1S/C16H26N2/c1-3-18(4-2)15-9-14-17-13-8-12-16-10-6-5-7-11-16/h5-8,10-12,17H,3-4,9,13-15H2,1-2H3/b12-8+
InChIKeyBRYNVUQDDXECRH-XYOKQWHBSA-N
MW246.40 g/mol
LogP3.02
Rot. Bonds9

About N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine

N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine (PubChem CID 17214982) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine
PubChem CID17214982
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine
SMILESCCN(CC)CCCNC/C=C/c1ccccc1
InChIInChI=1S/C16H26N2/c1-3-18(4-2)15-9-14-17-13-8-12-16-10-6-5-7-11-16/h5-8,10-12,17H,3-4,9,13-15H2,1-2H3/b12-8+
InChIKeyBRYNVUQDDXECRH-XYOKQWHBSA-N
XLogP3.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.02
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',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride
CID 17214509
N',N'-dimethyl-N-[(Z)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 93072425
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215246
N'-(3-phenylprop-2-enyl)propane-1,3-diamine
CID 76940305
3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride
CID 17206554
N'-(3-phenylprop-2-enyl)pentane-1,5-diamine
CID 175973371
4-(3-phenylprop-2-enylamino)butanoic acid
CID 57368017
N-[3-[[(E)-3-phenylprop-2-enyl]amino]propyl]methanesulfonamide
CID 103638583
(Z)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
CID 93072278
N-(3-phenylprop-2-enyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 76950960
3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol
CID 103649041
N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]methanesulfonamide
CID 62341302

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine (CID 17214982) is N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine is CCN(CC)CCCNC/C=C/c1ccccc1.
What is the InChIKey of N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine?
The InChIKey is BRYNVUQDDXECRH-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H26N2/c1-3-18(4-2)15-9-14-17-13-8-12-16-10-6-5-7-11-16/h5-8,10-12,17H,3-4,9,13-15H2,1-2H3/b12-8+.
What are the key properties of N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine?
N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine has a molecular weight of 246.40 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine is sourced from PubChem (CID 17214982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).