N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

C13H16ClN3 — CID 103649533

IUPACN-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCc1cnn(CCNCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H16ClN3/c1-11-8-16-17(10-11)7-6-15-9-12-2-4-13(14)5-3-12/h2-5,8,10,15H,6-7,9H2,1H3
InChIKeyQWNXWRMICQIVQH-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.63
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (PubChem CID 103649533) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
PubChem CID103649533
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCc1cnn(CCNCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H16ClN3/c1-11-8-16-17(10-11)7-6-15-9-12-2-4-13(14)5-3-12/h2-5,8,10,15H,6-7,9H2,1H3
InChIKeyQWNXWRMICQIVQH-UHFFFAOYSA-N
XLogP2.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649741
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 105352551
2-(4-methylpyrazol-1-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 56780994
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103897855
(2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol
CID 95349657
6-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]pyridin-3-ol
CID 113384054
2-methyl-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 55091573
N-(furan-3-ylmethyl)-3-(4-methylpyrazol-1-yl)propan-1-amine
CID 115607785
2-(4-methylpyrazol-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 114094649
4-chloro-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 4862990
2-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine;hydrochloride
CID 17206419
N-(2-methoxyethyl)-2-(4-methylpyrazol-1-yl)ethanamine
CID 62565066

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (CID 103649533) is N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is Cc1cnn(CCNCc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The InChIKey is QWNXWRMICQIVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-11-8-16-17(10-11)7-6-15-9-12-2-4-13(14)5-3-12/h2-5,8,10,15H,6-7,9H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine has a molecular weight of 249.75 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is sourced from PubChem (CID 103649533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).