N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine

C16H22ClN3 — CID 105025227

IUPACN-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccn(C)n1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H22ClN3/c1-4-8-18-16(11-14-7-9-20(3)19-14)13-6-5-12(2)15(17)10-13/h5-7,9-10,16,18H,4,8,11H2,1-3H3
InChIKeyQJPPAYSEIJSCHI-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.67
Rot. Bonds6

About N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine

N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine (PubChem CID 105025227) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
PubChem CID105025227
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccn(C)n1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H22ClN3/c1-4-8-18-16(11-14-7-9-20(3)19-14)13-6-5-12(2)15(17)10-13/h5-7,9-10,16,18H,4,8,11H2,1-3H3
InChIKeyQJPPAYSEIJSCHI-UHFFFAOYSA-N
XLogP3.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82877569
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 114330797
N-[2-(1-methylpyrazol-3-yl)-1-(2-methyl-4-pyridinyl)ethyl]propan-1-amine
CID 106755739
N-[1-(3-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 82877484
1-(3-chloro-4-iodophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 103216054
N-[2-(1-methylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 105025379
N-[1,2-bis(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 82876021
[1-(4-chloro-3-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]hydrazine
CID 105329500
N-ethyl-1-(3-methoxy-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025440
N-[1-(3-chloro-4-methylphenyl)-2-phenylethyl]propan-1-amine
CID 63527074
N-[1-(3-chloro-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 82878248
N-[1-(3,4-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
CID 81494950

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine (CID 105025227) is N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ccn(C)n1)c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The InChIKey is QJPPAYSEIJSCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-8-18-16(11-14-7-9-20(3)19-14)13-6-5-12(2)15(17)10-13/h5-7,9-10,16,18H,4,8,11H2,1-3H3.
What are the key properties of N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105025227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).