3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine

C13H17N3O — CID 55068927

IUPAC3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine
SMILESc1ccc(OCCCNCc2ccn[nH]2)cc1
InChIInChI=1S/C13H17N3O/c1-2-5-13(6-3-1)17-10-4-8-14-11-12-7-9-15-16-12/h1-3,5-7,9,14H,4,8,10-11H2,(H,15,16)
InChIKeyLMKHWXTVJIVFNL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.97
Rot. Bonds7

About 3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine

3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine (PubChem CID 55068927) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine
PubChem CID55068927
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine
SMILESc1ccc(OCCCNCc2ccn[nH]2)cc1
InChIInChI=1S/C13H17N3O/c1-2-5-13(6-3-1)17-10-4-8-14-11-12-7-9-15-16-12/h1-3,5-7,9,14H,4,8,10-11H2,(H,15,16)
InChIKeyLMKHWXTVJIVFNL-UHFFFAOYSA-N
XLogP1.97
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-yloxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine
CID 43662494
1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61284679
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
1-(1H-pyrazol-5-yl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61285482
3-phenoxy-N-[1-(1H-pyrazol-5-yl)ethyl]propan-1-amine
CID 62380024
3-indol-1-yl-N-(1H-pyrazol-5-ylmethyl)propan-1-amine
CID 43662482
ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate
CID 64578531
N-[(5-methyl-2-pyridinyl)methyl]-3-phenoxypropan-1-amine
CID 80708453
3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 62380767
1-(2-bromophenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61286252
N-[(2-bromophenyl)methyl]-2-phenoxyethanamine
CID 60657804

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine?
The IUPAC name of 3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine (CID 55068927) is 3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine?
The canonical SMILES for 3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine is c1ccc(OCCCNCc2ccn[nH]2)cc1.
What is the InChIKey of 3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine?
The InChIKey is LMKHWXTVJIVFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-5-13(6-3-1)17-10-4-8-14-11-12-7-9-15-16-12/h1-3,5-7,9,14H,4,8,10-11H2,(H,15,16).
What are the key properties of 3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine?
3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine has a molecular weight of 231.30 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine is sourced from PubChem (CID 55068927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).