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

C20H36Cl2N2 — CID 17214509

IUPACN',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNC/C=C/c1ccccc1.Cl.Cl
InChIInChI=1S/C20H34N2.2ClH/c1-3-5-17-22(18-6-4-2)19-11-16-21-15-10-14-20-12-8-7-9-13-20;;/h7-10,12-14,21H,3-6,11,15-19H2,1-2H3;2*1H/b14-10+;;
InChIKeyRPDGHAGMQVHETG-YZEJZXAXSA-N
MW375.43 g/mol
LogP5.43
Rot. Bonds13

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

N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214509) has the molecular formula C20H36Cl2N2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214509
Molecular FormulaC20H36Cl2N2
Molecular Weight375.43 g/mol
Exact Mass374.23
IUPAC NameN',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNC/C=C/c1ccccc1.Cl.Cl
InChIInChI=1S/C20H34N2.2ClH/c1-3-5-17-22(18-6-4-2)19-11-16-21-15-10-14-20-12-8-7-9-13-20;;/h7-10,12-14,21H,3-6,11,15-19H2,1-2H3;2*1H/b14-10+;;
InChIKeyRPDGHAGMQVHETG-YZEJZXAXSA-N
XLogP5.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.43
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'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 17214982
N',N'-dimethyl-N-[(Z)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 93072425
3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride
CID 17206554
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
N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine
CID 54387361
N-butyl-N-[2-(3-phenylprop-2-enoxy)ethyl]butan-1-amine
CID 70406880
N'-(3-phenylprop-2-enyl)pentane-1,5-diamine
CID 175973371
N-[3-(4-fluorophenyl)prop-2-enyl]butan-1-amine
CID 171148379
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

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride (CID 17214509) is N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNC/C=C/c1ccccc1.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is RPDGHAGMQVHETG-YZEJZXAXSA-N. The full InChI is InChI=1S/C20H34N2.2ClH/c1-3-5-17-22(18-6-4-2)19-11-16-21-15-10-14-20-12-8-7-9-13-20;;/h7-10,12-14,21H,3-6,11,15-19H2,1-2H3;2*1H/b14-10+;;.
What are the key properties of N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 375.43 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).