4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine

C17H32N4 — CID 79116958

IUPAC4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine
SMILESCCNC1CCC(N(C)Cc2ccn(C(C)CC)n2)CC1
InChIInChI=1S/C17H32N4/c1-5-14(3)21-12-11-16(19-21)13-20(4)17-9-7-15(8-10-17)18-6-2/h11-12,14-15,17-18H,5-10,13H2,1-4H3
InChIKeyDBPIEUPTSHTBSH-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.21
Rot. Bonds7

About 4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine

4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine (PubChem CID 79116958) has the molecular formula C17H32N4 and a molecular weight of 292.47 g/mol. Its IUPAC name is 4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine
PubChem CID79116958
Molecular FormulaC17H32N4
Molecular Weight292.47 g/mol
Exact Mass292.26
IUPAC Name4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine
SMILESCCNC1CCC(N(C)Cc2ccn(C(C)CC)n2)CC1
InChIInChI=1S/C17H32N4/c1-5-14(3)21-12-11-16(19-21)13-20(4)17-9-7-15(8-10-17)18-6-2/h11-12,14-15,17-18H,5-10,13H2,1-4H3
InChIKeyDBPIEUPTSHTBSH-UHFFFAOYSA-N
XLogP3.21
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine (CID 79116958) is 4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine is CCNC1CCC(N(C)Cc2ccn(C(C)CC)n2)CC1.
What is the InChIKey of 4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is DBPIEUPTSHTBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4/c1-5-14(3)21-12-11-16(19-21)13-20(4)17-9-7-15(8-10-17)18-6-2/h11-12,14-15,17-18H,5-10,13H2,1-4H3.
What are the key properties of 4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine?
4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 292.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-N-ethyl-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79116958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).