N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

C18H26ClN3O2 — CID 119127584

IUPACN-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCCCOc1c(Cl)cc(CNCCn2cc(C)cn2)cc1OCC
InChIInChI=1S/C18H26ClN3O2/c1-4-8-24-18-16(19)9-15(10-17(18)23-5-2)12-20-6-7-22-13-14(3)11-21-22/h9-11,13,20H,4-8,12H2,1-3H3
InChIKeyNNPIDLFUFAUVDN-UHFFFAOYSA-N
MW351.88 g/mol
LogP3.82
Rot. Bonds10

About N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (PubChem CID 119127584) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
PubChem CID119127584
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC NameN-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCCCOc1c(Cl)cc(CNCCn2cc(C)cn2)cc1OCC
InChIInChI=1S/C18H26ClN3O2/c1-4-8-24-18-16(19)9-15(10-17(18)23-5-2)12-20-6-7-22-13-14(3)11-21-22/h9-11,13,20H,4-8,12H2,1-3H3
InChIKeyNNPIDLFUFAUVDN-UHFFFAOYSA-N
XLogP3.82
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (CID 119127584) is N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is CCCOc1c(Cl)cc(CNCCn2cc(C)cn2)cc1OCC.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The InChIKey is NNPIDLFUFAUVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2/c1-4-8-24-18-16(19)9-15(10-17(18)23-5-2)12-20-6-7-22-13-14(3)11-21-22/h9-11,13,20H,4-8,12H2,1-3H3.
What are the key properties of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine has a molecular weight of 351.88 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is sourced from PubChem (CID 119127584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).