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

C12H14ClN3 — CID 103855026

IUPACN-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCC(NCc1ccccc1Cl)c1cn[nH]c1
InChIInChI=1S/C12H14ClN3/c1-9(11-7-15-16-8-11)14-6-10-4-2-3-5-12(10)13/h2-5,7-9,14H,6H2,1H3,(H,15,16)
InChIKeyOLJWSBSNIXEHPU-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.91
Rot. Bonds4

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

N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine (PubChem CID 103855026) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
PubChem CID103855026
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC NameN-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCC(NCc1ccccc1Cl)c1cn[nH]c1
InChIInChI=1S/C12H14ClN3/c1-9(11-7-15-16-8-11)14-6-10-4-2-3-5-12(10)13/h2-5,7-9,14H,6H2,1H3,(H,15,16)
InChIKeyOLJWSBSNIXEHPU-UHFFFAOYSA-N
XLogP2.91
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-phenylethanamine
CID 2757411
2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 113339174
2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103854969
N-(1-benzothiophen-3-ylmethyl)-1-(1H-pyrazol-4-yl)ethanamine
CID 113339139
N-[(1-methylindol-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 106209349
N-(isoquinolin-5-ylmethyl)-1-(1H-pyrazol-4-yl)ethanamine
CID 106209528
4-[1-[(2-chlorophenyl)methylamino]ethyl]benzonitrile
CID 43192680
N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103854966
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091
1-(4-butylphenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43096351
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103854906
4-methoxy-2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103923964

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine (CID 103855026) is N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine is CC(NCc1ccccc1Cl)c1cn[nH]c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The InChIKey is OLJWSBSNIXEHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9(11-7-15-16-8-11)14-6-10-4-2-3-5-12(10)13/h2-5,7-9,14H,6H2,1H3,(H,15,16).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine has a molecular weight of 235.72 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 103855026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).