N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

C14H18ClN3O — CID 104694574

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCOc1ccc(CNCCc2ccnn2C)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-18-12(6-8-17-18)5-7-16-10-11-3-4-14(19-2)13(15)9-11/h3-4,6,8-9,16H,5,7,10H2,1-2H3
InChIKeyOEFGJJXBKASCLO-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.41
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 104694574) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID104694574
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCOc1ccc(CNCCc2ccnn2C)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-18-12(6-8-17-18)5-7-16-10-11-3-4-14(19-2)13(15)9-11/h3-4,6,8-9,16H,5,7,10H2,1-2H3
InChIKeyOEFGJJXBKASCLO-UHFFFAOYSA-N
XLogP2.41
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.41
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-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 79032760
N-[(4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694398
N-[(3-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694342
N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106863335
N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694451
N-[[3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]methyl]ethanamine
CID 102999610
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694435
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
N-[(3-chloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241559
4-chloro-2-methoxy-5-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000541
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103004860

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 104694574) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is COc1ccc(CNCCc2ccnn2C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is OEFGJJXBKASCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-18-12(6-8-17-18)5-7-16-10-11-3-4-14(19-2)13(15)9-11/h3-4,6,8-9,16H,5,7,10H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 279.77 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104694574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).