N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine

C16H21N3O — CID 115989461

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine
SMILESC=CCOc1ccc(CNCc2cn(C)nc2C)cc1
InChIInChI=1S/C16H21N3O/c1-4-9-20-16-7-5-14(6-8-16)10-17-11-15-12-19(3)18-13(15)2/h4-8,12,17H,1,9-11H2,2-3H3
InChIKeySHICFSMTLPUWHV-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.58
Rot. Bonds7

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine (PubChem CID 115989461) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine
PubChem CID115989461
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine
SMILESC=CCOc1ccc(CNCc2cn(C)nc2C)cc1
InChIInChI=1S/C16H21N3O/c1-4-9-20-16-7-5-14(6-8-16)10-17-11-15-12-19(3)18-13(15)2/h4-8,12,17H,1,9-11H2,2-3H3
InChIKeySHICFSMTLPUWHV-UHFFFAOYSA-N
XLogP2.58
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol
CID 112668482
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)methanamine
CID 19618925
2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 112705308
2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 56780994
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 112705206
1-methyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazol-4-amine
CID 43534816
N-[(6-methoxy-3-pyridinyl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine
CID 28712766
N-[(1,3-dimethylpyrazol-4-yl)methyl]hept-6-en-1-amine
CID 107007071
1-(4-methoxyphenyl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]methanamine
CID 122166231
4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-2-fluorophenol
CID 103851784
2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-methoxyphenol
CID 112705335
2,2-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 61167785

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine (CID 115989461) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine is C=CCOc1ccc(CNCc2cn(C)nc2C)cc1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine?
The InChIKey is SHICFSMTLPUWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-9-20-16-7-5-14(6-8-16)10-17-11-15-12-19(3)18-13(15)2/h4-8,12,17H,1,9-11H2,2-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine has a molecular weight of 271.36 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine is sourced from PubChem (CID 115989461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).