N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine

C15H32N6 — CID 145051848

IUPACN-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine
SMILESCCCC(CC)NCCCNCCCn1cc(CN)nn1
InChIInChI=1S/C15H32N6/c1-3-7-14(4-2)18-10-5-8-17-9-6-11-21-13-15(12-16)19-20-21/h13-14,17-18H,3-12,16H2,1-2H3
InChIKeyPRXOQUUJHZPTOU-UHFFFAOYSA-N
MW296.46 g/mol
LogP1.27
Rot. Bonds13

About N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine

N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine (PubChem CID 145051848) has the molecular formula C15H32N6 and a molecular weight of 296.46 g/mol. Its IUPAC name is N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine
PubChem CID145051848
Molecular FormulaC15H32N6
Molecular Weight296.46 g/mol
Exact Mass296.27
IUPAC NameN-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine
SMILESCCCC(CC)NCCCNCCCn1cc(CN)nn1
InChIInChI=1S/C15H32N6/c1-3-7-14(4-2)18-10-5-8-17-9-6-11-21-13-15(12-16)19-20-21/h13-14,17-18H,3-12,16H2,1-2H3
InChIKeyPRXOQUUJHZPTOU-UHFFFAOYSA-N
XLogP1.27
TPSA80.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine
CID 142401906
ethane;N'-hexan-3-yl-N-[3-[4-[[(4-piperazin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
CID 145051859
2-[4-(aminomethyl)triazol-1-yl]-N-ethylethanamine
CID 115460282
3-(4-ethyltriazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 146611459
2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
CID 145051813
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
2-[4-(aminomethyl)triazol-1-yl]-N-methylethanamine
CID 115460281
2-[4-(aminomethyl)triazol-1-yl]-N-(1-methoxypentan-2-yl)acetamide
CID 113314205
3-[4-[(1-methoxypentan-2-ylamino)methyl]triazol-1-yl]propan-1-ol
CID 66270878
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine
CID 166933487
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine?
The IUPAC name of N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine (CID 145051848) is N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine.
What is the SMILES notation for N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine?
The canonical SMILES for N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine is CCCC(CC)NCCCNCCCn1cc(CN)nn1.
What is the InChIKey of N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine?
The InChIKey is PRXOQUUJHZPTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N6/c1-3-7-14(4-2)18-10-5-8-17-9-6-11-21-13-15(12-16)19-20-21/h13-14,17-18H,3-12,16H2,1-2H3.
What are the key properties of N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine?
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine has a molecular weight of 296.46 g/mol, XLogP of 1.27, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine is sourced from PubChem (CID 145051848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).