N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride

C12H32Cl3N3 — CID 131875706

IUPACN'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride
SMILESCN(C)CCCCN(C)CCCN(C)C.Cl.Cl.Cl
InChIInChI=1S/C12H29N3.3ClH/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4;;;/h6-12H2,1-5H3;3*1H
InChIKeyVFRUJSHDVMKELO-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.48
Rot. Bonds9

About N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride

N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride (PubChem CID 131875706) has the molecular formula C12H32Cl3N3 and a molecular weight of 324.77 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride
PubChem CID131875706
Molecular FormulaC12H32Cl3N3
Molecular Weight324.77 g/mol
Exact Mass323.17
IUPAC NameN'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride
SMILESCN(C)CCCCN(C)CCCN(C)C.Cl.Cl.Cl
InChIInChI=1S/C12H29N3.3ClH/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4;;;/h6-12H2,1-5H3;3*1H
InChIKeyVFRUJSHDVMKELO-UHFFFAOYSA-N
XLogP2.48
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylpropane-1,3-diamine;ethane
CID 171793143
N,N,N',N'-tetramethylbutane-1,4-diamine;dihydrochloride
CID 20545505
N,N'-bis[2-(dimethylamino)ethyl]-N,N'-dimethylpropane-1,3-diamine
CID 547219
N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-N-methylhydroxylamine
CID 176937078
N,N,N'-trimethyl-N'-[3-[methyl(propyl)amino]propyl]propane-1,3-diamine
CID 20621536
N'-(5-chloropentyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 63700093
N,N-dimethyloctan-1-amine;N-dodecyl-N-methyldodecan-1-amine
CID 23134819
N'-[2-[alumanyl(methyl)amino]ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 156656260
6-[3-(dimethylamino)propyl-methylamino]hexan-2-ol
CID 63701347
1-N-[3-(dimethylamino)propyl]-1-N-methylhexane-1,5-diamine
CID 63693646
6-[3-(dimethylamino)propyl-methylamino]hexan-2-one
CID 63700931
N'-ethyl-N,N,N'-trimethylpropane-1,3-diamine;propane
CID 142350934

Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride?
The IUPAC name of N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride (CID 131875706) is N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride.
What is the SMILES notation for N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride?
The canonical SMILES for N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride is CN(C)CCCCN(C)CCCN(C)C.Cl.Cl.Cl.
What is the InChIKey of N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride?
The InChIKey is VFRUJSHDVMKELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3.3ClH/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4;;;/h6-12H2,1-5H3;3*1H.
What are the key properties of N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride?
N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride has a molecular weight of 324.77 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride is sourced from PubChem (CID 131875706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).