(1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine

C16H28N4 — CID 129380188

IUPAC(1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine
SMILESC[C@@H]1CC[C@@H](NCc2nnc(C3CCC3)n2C)[C@H](C)C1
InChIInChI=1S/C16H28N4/c1-11-7-8-14(12(2)9-11)17-10-15-18-19-16(20(15)3)13-5-4-6-13/h11-14,17H,4-10H2,1-3H3/t11-,12-,14-/m1/s1
InChIKeyWMUPTCMZBCYMKS-YRGRVCCFSA-N
MW276.43 g/mol
LogP3.00
Rot. Bonds4

About (1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine

(1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine (PubChem CID 129380188) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is (1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name(1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine
PubChem CID129380188
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name(1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine
SMILESC[C@@H]1CC[C@@H](NCc2nnc(C3CCC3)n2C)[C@H](C)C1
InChIInChI=1S/C16H28N4/c1-11-7-8-14(12(2)9-11)17-10-15-18-19-16(20(15)3)13-5-4-6-13/h11-14,17H,4-10H2,1-3H3/t11-,12-,14-/m1/s1
InChIKeyWMUPTCMZBCYMKS-YRGRVCCFSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine?
The IUPAC name of (1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine (CID 129380188) is (1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for (1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine?
The canonical SMILES for (1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine is C[C@@H]1CC[C@@H](NCc2nnc(C3CCC3)n2C)[C@H](C)C1.
What is the InChIKey of (1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine?
The InChIKey is WMUPTCMZBCYMKS-YRGRVCCFSA-N. The full InChI is InChI=1S/C16H28N4/c1-11-7-8-14(12(2)9-11)17-10-15-18-19-16(20(15)3)13-5-4-6-13/h11-14,17H,4-10H2,1-3H3/t11-,12-,14-/m1/s1.
What are the key properties of (1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine?
(1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine has a molecular weight of 276.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 129380188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).