N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine

C12H22N4 — CID 115897970

IUPACN-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine
SMILESC=CCCCCC(C)NCc1cnnn1C
InChIInChI=1S/C12H22N4/c1-4-5-6-7-8-11(2)13-9-12-10-14-15-16(12)3/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyLXQIFTZDMOEATA-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.04
Rot. Bonds8

About N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine

N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine (PubChem CID 115897970) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine.

Molecular Properties

Compound NameN-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine
PubChem CID115897970
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine
SMILESC=CCCCCC(C)NCc1cnnn1C
InChIInChI=1S/C12H22N4/c1-4-5-6-7-8-11(2)13-9-12-10-14-15-16(12)3/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyLXQIFTZDMOEATA-UHFFFAOYSA-N
XLogP2.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine?
The IUPAC name of N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine (CID 115897970) is N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine.
What is the SMILES notation for N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine?
The canonical SMILES for N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine is C=CCCCCC(C)NCc1cnnn1C.
What is the InChIKey of N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine?
The InChIKey is LXQIFTZDMOEATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-4-5-6-7-8-11(2)13-9-12-10-14-15-16(12)3/h4,10-11,13H,1,5-9H2,2-3H3.
What are the key properties of N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine?
N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine has a molecular weight of 222.34 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine is sourced from PubChem (CID 115897970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).