2-(aminomethyl)butane-1,1,4-triamine;azane

C5H22N6 — CID 87974080

IUPAC2-(aminomethyl)butane-1,1,4-triamine;azane
SMILESN.N.NCCC(CN)C(N)N
InChIInChI=1S/C5H16N4.2H3N/c6-2-1-4(3-7)5(8)9;;/h4-5H,1-3,6-9H2;2*1H3
InChIKeyICGSDYNDLZKXPD-UHFFFAOYSA-N
MW166.27 g/mol
LogP-1.52
Rot. Bonds4

About 2-(aminomethyl)butane-1,1,4-triamine;azane

2-(aminomethyl)butane-1,1,4-triamine;azane (PubChem CID 87974080) has the molecular formula C5H22N6 and a molecular weight of 166.27 g/mol. Its IUPAC name is 2-(aminomethyl)butane-1,1,4-triamine;azane.

Molecular Properties

Compound Name2-(aminomethyl)butane-1,1,4-triamine;azane
PubChem CID87974080
Molecular FormulaC5H22N6
Molecular Weight166.27 g/mol
Exact Mass166.19
IUPAC Name2-(aminomethyl)butane-1,1,4-triamine;azane
SMILESN.N.NCCC(CN)C(N)N
InChIInChI=1S/C5H16N4.2H3N/c6-2-1-4(3-7)5(8)9;;/h4-5H,1-3,6-9H2;2*1H3
InChIKeyICGSDYNDLZKXPD-UHFFFAOYSA-N
XLogP-1.52
TPSA174.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500166.27
LogP ≤ 5-1.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-ylbutane-1,4-diamine
CID 55281823
3-(aminomethyl)hexane-1,2,6-triamine
CID 90942747
octane-1,3,6,8-tetramine
CID 18680656
3-ethyl-2-methylpentane-1,5-diamine
CID 88540021
1,3-diaminopropan-1-ol
CID 10419133
7-methyldecane-1,3,5,5-tetramine
CID 91165293
(2S)-2-methylbutane-1,4-diamine
CID 51382069
2-chlorobutane-1,4-diamine
CID 18330832
3-methyl-2-propylhexan-1-amine
CID 89026240
ethane;2-propan-2-ylpentan-1-amine
CID 153346460
3-ethyl-4-methylhexan-1-amine
CID 123538643
2-(2-methylpropyl)heptane-1,3-diamine
CID 20848283

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)butane-1,1,4-triamine;azane?
The IUPAC name of 2-(aminomethyl)butane-1,1,4-triamine;azane (CID 87974080) is 2-(aminomethyl)butane-1,1,4-triamine;azane.
What is the SMILES notation for 2-(aminomethyl)butane-1,1,4-triamine;azane?
The canonical SMILES for 2-(aminomethyl)butane-1,1,4-triamine;azane is N.N.NCCC(CN)C(N)N.
What is the InChIKey of 2-(aminomethyl)butane-1,1,4-triamine;azane?
The InChIKey is ICGSDYNDLZKXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H16N4.2H3N/c6-2-1-4(3-7)5(8)9;;/h4-5H,1-3,6-9H2;2*1H3.
What are the key properties of 2-(aminomethyl)butane-1,1,4-triamine;azane?
2-(aminomethyl)butane-1,1,4-triamine;azane has a molecular weight of 166.27 g/mol, XLogP of -1.52, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)butane-1,1,4-triamine;azane is sourced from PubChem (CID 87974080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).