1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine

C15H21N3O — CID 61284679

IUPAC1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine
SMILESCCCCOc1ccc(CNCc2ccn[nH]2)cc1
InChIInChI=1S/C15H21N3O/c1-2-3-10-19-15-6-4-13(5-7-15)11-16-12-14-8-9-17-18-14/h4-9,16H,2-3,10-12H2,1H3,(H,17,18)
InChIKeyTVUSXIQCFOZZAT-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.88
Rot. Bonds8

About 1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine

1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine (PubChem CID 61284679) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine
PubChem CID61284679
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine
SMILESCCCCOc1ccc(CNCc2ccn[nH]2)cc1
InChIInChI=1S/C15H21N3O/c1-2-3-10-19-15-6-4-13(5-7-15)11-16-12-14-8-9-17-18-14/h4-9,16H,2-3,10-12H2,1H3,(H,17,18)
InChIKeyTVUSXIQCFOZZAT-UHFFFAOYSA-N
XLogP2.88
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.88
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

1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
N-(1H-pyrazol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 61284669
3-phenoxy-N-(1H-pyrazol-5-ylmethyl)propan-1-amine
CID 55068927
1-(6-methoxynaphthalen-2-yl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61285857
N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547531
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488
1-(4-butoxyphenyl)-N-[(2-methyl-1,3-oxazol-4-yl)methyl]methanamine
CID 171051063
N-[(1-propylpyrazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine
CID 115653609
N-[(4-butoxyphenyl)methyl]ethanesulfonamide
CID 110781180
N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 114154712

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine (CID 61284679) is 1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine is CCCCOc1ccc(CNCc2ccn[nH]2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine?
The InChIKey is TVUSXIQCFOZZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-3-10-19-15-6-4-13(5-7-15)11-16-12-14-8-9-17-18-14/h4-9,16H,2-3,10-12H2,1H3,(H,17,18).
What are the key properties of 1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine?
1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine has a molecular weight of 259.35 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)methanamine is sourced from PubChem (CID 61284679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).