N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine

C15H20BrN3O — CID 104953291

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCCCOc1ccc(Br)cc1CNC(C)c1cn[nH]c1
InChIInChI=1S/C15H20BrN3O/c1-3-6-20-15-5-4-14(16)7-12(15)8-17-11(2)13-9-18-19-10-13/h4-5,7,9-11,17H,3,6,8H2,1-2H3,(H,18,19)
InChIKeyBJPMSMXFHYHNOS-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.81
Rot. Bonds7

About N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine

N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine (PubChem CID 104953291) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
PubChem CID104953291
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCCCOc1ccc(Br)cc1CNC(C)c1cn[nH]c1
InChIInChI=1S/C15H20BrN3O/c1-3-6-20-15-5-4-14(16)7-12(15)8-17-11(2)13-9-18-19-10-13/h4-5,7,9-11,17H,3,6,8H2,1-2H3,(H,18,19)
InChIKeyBJPMSMXFHYHNOS-UHFFFAOYSA-N
XLogP3.81
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylpentan-3-amine
CID 63453722
N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047756
N-[(5-bromo-2-propoxyphenyl)methyl]hexan-2-amine
CID 63479004
2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312603
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349676
1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine
CID 82712779
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 29224851
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 60658186
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylaniline
CID 43765740

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine (CID 104953291) is N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine is CCCOc1ccc(Br)cc1CNC(C)c1cn[nH]c1.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The InChIKey is BJPMSMXFHYHNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-3-6-20-15-5-4-14(16)7-12(15)8-17-11(2)13-9-18-19-10-13/h4-5,7,9-11,17H,3,6,8H2,1-2H3,(H,18,19).
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine has a molecular weight of 338.25 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 104953291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).