N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

C14H18ClN3 — CID 113461526

IUPACN-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCc1cc(Cl)ccc1CNCCc1ccn(C)n1
InChIInChI=1S/C14H18ClN3/c1-11-9-13(15)4-3-12(11)10-16-7-5-14-6-8-18(2)17-14/h3-4,6,8-9,16H,5,7,10H2,1-2H3
InChIKeyHYHGBQKFCDYDRX-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.71
Rot. Bonds5

About N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 113461526) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID113461526
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCc1cc(Cl)ccc1CNCCc1ccn(C)n1
InChIInChI=1S/C14H18ClN3/c1-11-9-13(15)4-3-12(11)10-16-7-5-14-6-8-18(2)17-14/h3-4,6,8-9,16H,5,7,10H2,1-2H3
InChIKeyHYHGBQKFCDYDRX-UHFFFAOYSA-N
XLogP2.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.71
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

2-(1-methylpyrazol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 104627051
N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104717
N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113434541
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626984
4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104651121
1,5-dimethyl-4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]pyrrole-2-carbonitrile
CID 104626788
N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626931
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
CID 114144038
4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 113434581
N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 91660690
N-[(5-methylfuran-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104627021
2-(1-methylpyrazol-3-yl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 114143921

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (CID 113461526) is N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is Cc1cc(Cl)ccc1CNCCc1ccn(C)n1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is HYHGBQKFCDYDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-11-9-13(15)4-3-12(11)10-16-7-5-14-6-8-18(2)17-14/h3-4,6,8-9,16H,5,7,10H2,1-2H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 263.77 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 113461526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).