N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine

C12H29N3 — CID 547280

IUPACN-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNCCCCN(C)C
InChIInChI=1S/C12H29N3/c1-14(2)11-7-5-9-13-10-6-8-12-15(3)4/h13H,5-12H2,1-4H3
InChIKeyQUMHDXJIDPCZCB-UHFFFAOYSA-N
MW215.38 g/mol
LogP1.26
Rot. Bonds10

About N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine

N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine (PubChem CID 547280) has the molecular formula C12H29N3 and a molecular weight of 215.38 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine
PubChem CID547280
Molecular FormulaC12H29N3
Molecular Weight215.38 g/mol
Exact Mass215.24
IUPAC NameN-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNCCCCN(C)C
InChIInChI=1S/C12H29N3/c1-14(2)11-7-5-9-13-10-6-8-12-15(3)4/h13H,5-12H2,1-4H3
InChIKeyQUMHDXJIDPCZCB-UHFFFAOYSA-N
XLogP1.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine (CID 547280) is N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine is CN(C)CCCCNCCCCN(C)C.
What is the InChIKey of N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is QUMHDXJIDPCZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3/c1-14(2)11-7-5-9-13-10-6-8-12-15(3)4/h13H,5-12H2,1-4H3.
What are the key properties of N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine?
N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 215.38 g/mol, XLogP of 1.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 547280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).