N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine

C17H32N4 — CID 114691617

IUPACN-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C(C)(C)C)CC1c1cnnn1C
InChIInChI=1S/C17H32N4/c1-6-9-18-11-13-7-8-14(17(2,3)4)10-15(13)16-12-19-20-21(16)5/h12-15,18H,6-11H2,1-5H3
InChIKeyLYQOIENRDGXUAP-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.36
Rot. Bonds5

About N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine

N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine (PubChem CID 114691617) has the molecular formula C17H32N4 and a molecular weight of 292.47 g/mol. Its IUPAC name is N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine
PubChem CID114691617
Molecular FormulaC17H32N4
Molecular Weight292.47 g/mol
Exact Mass292.26
IUPAC NameN-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C(C)(C)C)CC1c1cnnn1C
InChIInChI=1S/C17H32N4/c1-6-9-18-11-13-7-8-14(17(2,3)4)10-15(13)16-12-19-20-21(16)5/h12-15,18H,6-11H2,1-5H3
InChIKeyLYQOIENRDGXUAP-UHFFFAOYSA-N
XLogP3.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine (CID 114691617) is N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C(C)(C)C)CC1c1cnnn1C.
What is the InChIKey of N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine?
The InChIKey is LYQOIENRDGXUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4/c1-6-9-18-11-13-7-8-14(17(2,3)4)10-15(13)16-12-19-20-21(16)5/h12-15,18H,6-11H2,1-5H3.
What are the key properties of N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine?
N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine has a molecular weight of 292.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 114691617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).