2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine

C16H30N4 — CID 83088760

IUPAC2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
SMILESCc1nn(C)cc1C(CN)N1CCCC(C(C)C)CC1
InChIInChI=1S/C16H30N4/c1-12(2)14-6-5-8-20(9-7-14)16(10-17)15-11-19(4)18-13(15)3/h11-12,14,16H,5-10,17H2,1-4H3
InChIKeyCREXEXOAARCIIA-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.49
Rot. Bonds4

About 2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine

2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine (PubChem CID 83088760) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
PubChem CID83088760
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
SMILESCc1nn(C)cc1C(CN)N1CCCC(C(C)C)CC1
InChIInChI=1S/C16H30N4/c1-12(2)14-6-5-8-20(9-7-14)16(10-17)15-11-19(4)18-13(15)3/h11-12,14,16H,5-10,17H2,1-4H3
InChIKeyCREXEXOAARCIIA-UHFFFAOYSA-N
XLogP2.49
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine (CID 83088760) is 2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine is Cc1nn(C)cc1C(CN)N1CCCC(C(C)C)CC1.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine?
The InChIKey is CREXEXOAARCIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-12(2)14-6-5-8-20(9-7-14)16(10-17)15-11-19(4)18-13(15)3/h11-12,14,16H,5-10,17H2,1-4H3.
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine?
2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine has a molecular weight of 278.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine is sourced from PubChem (CID 83088760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).