1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine

C16H23N3O — CID 103135767

IUPAC1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
SMILESCCCCOc1ccc(C(NC)c2ccn(C)n2)cc1
InChIInChI=1S/C16H23N3O/c1-4-5-12-20-14-8-6-13(7-9-14)16(17-2)15-10-11-19(3)18-15/h6-11,16-17H,4-5,12H2,1-3H3
InChIKeyRPOVIRLZWISDTM-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.91
Rot. Bonds7

About 1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine

1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine (PubChem CID 103135767) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
PubChem CID103135767
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
SMILESCCCCOc1ccc(C(NC)c2ccn(C)n2)cc1
InChIInChI=1S/C16H23N3O/c1-4-5-12-20-14-8-6-13(7-9-14)16(17-2)15-10-11-19(3)18-15/h6-11,16-17H,4-5,12H2,1-3H3
InChIKeyRPOVIRLZWISDTM-UHFFFAOYSA-N
XLogP2.91
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.91
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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Related Compounds

N-methyl-1-(3-methylimidazol-4-yl)-1-(4-propoxyphenyl)methanamine
CID 82903609
[(1S)-1-(4-butoxyphenyl)ethyl]hydrazine
CID 98014048
1-(1-methylpyrazol-3-yl)-3-phenoxy-N-propylpropan-1-amine
CID 103130748
1-(4-ethoxyphenyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-N-methylmethanamine
CID 102812258
1-(4-butoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 105146068
1-(2-chlorophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200322
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200423
N-[(1-methylpyrazol-3-yl)methyl]-1-(4-pentoxyphenyl)methanamine
CID 82872963
1-(3-chloro-5-methylphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 103134589
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine
CID 80685309
1-(5-bromothiophen-3-yl)-N-methyl-1-(4-propoxyphenyl)methanamine
CID 105144257
1-(4-methoxythiophen-2-yl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 103135686

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
The IUPAC name of 1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine (CID 103135767) is 1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for 1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
The canonical SMILES for 1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine is CCCCOc1ccc(C(NC)c2ccn(C)n2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
The InChIKey is RPOVIRLZWISDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-5-12-20-14-8-6-13(7-9-14)16(17-2)15-10-11-19(3)18-15/h6-11,16-17H,4-5,12H2,1-3H3.
What are the key properties of 1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine has a molecular weight of 273.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 103135767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).