N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine

C17H24BrN3 — CID 114330797

IUPACN-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccn(C)n1)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H24BrN3/c1-5-7-19-16(11-15-6-8-21(4)20-15)14-9-12(2)17(18)13(3)10-14/h6,8-10,16,19H,5,7,11H2,1-4H3
InChIKeyMHWPOMIMYFKXFR-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.08
Rot. Bonds6

About N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine

N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine (PubChem CID 114330797) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
PubChem CID114330797
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC NameN-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccn(C)n1)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H24BrN3/c1-5-7-19-16(11-15-6-8-21(4)20-15)14-9-12(2)17(18)13(3)10-14/h6,8-10,16,19H,5,7,11H2,1-4H3
InChIKeyMHWPOMIMYFKXFR-UHFFFAOYSA-N
XLogP4.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 105025227
N-[2-(1-methylpyrazol-3-yl)-1-(2-methyl-4-pyridinyl)ethyl]propan-1-amine
CID 106755739
N-[1,2-bis(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 82876021
N-[1-(3-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 82877484
N-[2-(1-methylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 105025379
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107051286
N-[1-(2-bromo-5-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 105025657
[1-(4-bromo-3-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]hydrazine
CID 105329446
1-(4-bromo-3,5-dimethylphenyl)-N-propylpropan-1-amine
CID 114330802
N-[1-(3-bromo-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 107953506
N-ethyl-1-(3-methoxy-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025440
N-[1-(2-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 82877328

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine (CID 114330797) is N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ccn(C)n1)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The InChIKey is MHWPOMIMYFKXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-5-7-19-16(11-15-6-8-21(4)20-15)14-9-12(2)17(18)13(3)10-14/h6,8-10,16,19H,5,7,11H2,1-4H3.
What are the key properties of N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine has a molecular weight of 350.30 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 114330797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).