1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine

C18H33N3 — CID 81022175

IUPAC1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine
SMILESCCC(C)n1ccc(CC2CC(C)(C)CCC2CNC)n1
InChIInChI=1S/C18H33N3/c1-6-14(2)21-10-8-17(20-21)11-16-12-18(3,4)9-7-15(16)13-19-5/h8,10,14-16,19H,6-7,9,11-13H2,1-5H3
InChIKeyCDTXWVTWWGNYEY-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.06
Rot. Bonds6

About 1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine

1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine (PubChem CID 81022175) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine
PubChem CID81022175
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC Name1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine
SMILESCCC(C)n1ccc(CC2CC(C)(C)CCC2CNC)n1
InChIInChI=1S/C18H33N3/c1-6-14(2)21-10-8-17(20-21)11-16-12-18(3,4)9-7-15(16)13-19-5/h8,10,14-16,19H,6-7,9,11-13H2,1-5H3
InChIKeyCDTXWVTWWGNYEY-UHFFFAOYSA-N
XLogP4.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine (CID 81022175) is 1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine is CCC(C)n1ccc(CC2CC(C)(C)CCC2CNC)n1.
What is the InChIKey of 1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine?
The InChIKey is CDTXWVTWWGNYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3/c1-6-14(2)21-10-8-17(20-21)11-16-12-18(3,4)9-7-15(16)13-19-5/h8,10,14-16,19H,6-7,9,11-13H2,1-5H3.
What are the key properties of 1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine?
1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine has a molecular weight of 291.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-butan-2-ylpyrazol-3-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 81022175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).