N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine

C15H20BrN3 — CID 103135450

IUPACN-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Br)c1)c1ccn(C)n1
InChIInChI=1S/C15H20BrN3/c1-4-8-17-15(14-7-9-19(3)18-14)12-6-5-11(2)13(16)10-12/h5-7,9-10,15,17H,4,8H2,1-3H3
InChIKeyZHXBQOSCPUHIHZ-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.58
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine

N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 103135450) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID103135450
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC NameN-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Br)c1)c1ccn(C)n1
InChIInChI=1S/C15H20BrN3/c1-4-8-17-15(14-7-9-19(3)18-14)12-6-5-11(2)13(16)10-12/h5-7,9-10,15,17H,4,8H2,1-3H3
InChIKeyZHXBQOSCPUHIHZ-UHFFFAOYSA-N
XLogP3.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 107947083
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135352
N-[(4,5-dimethylthiophen-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134486
N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135354
N-[(3-bromo-4-methylphenyl)-pyrazin-2-ylmethyl]propan-1-amine
CID 115860589
N-[(1-methylpyrazol-3-yl)-pyrimidin-2-ylmethyl]propan-1-amine
CID 103130771
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 81457977
N-[(4-bromo-1-propylpyrazol-5-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 114654562
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106645666
N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 81472156
N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134499
N-[(3-cyclopropyloxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 114521778

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (CID 103135450) is N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(Br)c1)c1ccn(C)n1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is ZHXBQOSCPUHIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-4-8-17-15(14-7-9-19(3)18-14)12-6-5-11(2)13(16)10-12/h5-7,9-10,15,17H,4,8H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 103135450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).