N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine

C12H22ClN3O — CID 162476762

IUPACN-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine
SMILESCC(C)(C)OCCCNCCn1cc(Cl)cn1
InChIInChI=1S/C12H22ClN3O/c1-12(2,3)17-8-4-5-14-6-7-16-10-11(13)9-15-16/h9-10,14H,4-8H2,1-3H3
InChIKeySUPMHBLVMBESGV-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.33
Rot. Bonds7

About N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine

N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine (PubChem CID 162476762) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine
PubChem CID162476762
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC NameN-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine
SMILESCC(C)(C)OCCCNCCn1cc(Cl)cn1
InChIInChI=1S/C12H22ClN3O/c1-12(2,3)17-8-4-5-14-6-7-16-10-11(13)9-15-16/h9-10,14H,4-8H2,1-3H3
InChIKeySUPMHBLVMBESGV-UHFFFAOYSA-N
XLogP2.33
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.33
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-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine?
The IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine (CID 162476762) is N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine?
The canonical SMILES for N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine is CC(C)(C)OCCCNCCn1cc(Cl)cn1.
What is the InChIKey of N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine?
The InChIKey is SUPMHBLVMBESGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-12(2,3)17-8-4-5-14-6-7-16-10-11(13)9-15-16/h9-10,14H,4-8H2,1-3H3.
What are the key properties of N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine?
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine has a molecular weight of 259.78 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2-methylpropan-2-yl)oxy]propan-1-amine is sourced from PubChem (CID 162476762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).