2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine

C13H26N4 — CID 54960832

IUPAC2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCCCn1ccnc1
InChIInChI=1S/C13H26N4/c1-12(2)13(10-16(3)4)15-6-5-8-17-9-7-14-11-17/h7,9,11-13,15H,5-6,8,10H2,1-4H3
InChIKeySVBRNZKRLQXHRS-UHFFFAOYSA-N
MW238.38 g/mol
LogP1.45
Rot. Bonds8

About 2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine

2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 54960832) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID54960832
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCCCn1ccnc1
InChIInChI=1S/C13H26N4/c1-12(2)13(10-16(3)4)15-6-5-8-17-9-7-14-11-17/h7,9,11-13,15H,5-6,8,10H2,1-4H3
InChIKeySVBRNZKRLQXHRS-UHFFFAOYSA-N
XLogP1.45
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-methylpentan-3-amine
CID 43773808
1-bromo-N-(3-imidazol-1-ylpropyl)-3-methylbutan-2-amine
CID 107859114
1-cyclopropyl-N-(3-imidazol-1-ylpropyl)-2-methylpropan-1-amine
CID 115704915
(2R)-N-(3-imidazol-1-ylpropyl)-1-methoxypropan-2-amine
CID 94210912
N-(1-cyclopropylethyl)-3-imidazol-1-ylpropan-1-amine
CID 43126800
1-[3-[[methyl(propan-2-yl)sulfamoyl]amino]propyl]imidazole
CID 56812922
N-[(1R)-1-cyclopropylethyl]-3-imidazol-1-ylpropan-1-amine
CID 28993992
1-(7-methyloctyl)imidazole
CID 59001100
methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
CID 54961185
N-(1-cyclobutylethyl)-3-imidazol-1-ylpropan-1-amine
CID 115704905
1-[3-imidazol-1-ylpropyl(methyl)amino]propan-2-ol
CID 62334128
(2R)-N-(3-imidazol-1-ylpropyl)-2-methylpentan-1-amine
CID 28993669

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 54960832) is 2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(C)C(CN(C)C)NCCCn1ccnc1.
What is the InChIKey of 2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is SVBRNZKRLQXHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-12(2)13(10-16(3)4)15-6-5-8-17-9-7-14-11-17/h7,9,11-13,15H,5-6,8,10H2,1-4H3.
What are the key properties of 2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 238.38 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-imidazol-1-ylpropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 54960832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).