N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine

C16H22BrN3O — CID 115592081

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCCCOc1ccc(Br)cc1CNCCCn1cccn1
InChIInChI=1S/C16H22BrN3O/c1-2-11-21-16-6-5-15(17)12-14(16)13-18-7-3-9-20-10-4-8-19-20/h4-6,8,10,12,18H,2-3,7,9,11,13H2,1H3
InChIKeyDFOBHOJXVRMTBF-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.61
Rot. Bonds9

About N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine

N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine (PubChem CID 115592081) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
PubChem CID115592081
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCCCOc1ccc(Br)cc1CNCCCn1cccn1
InChIInChI=1S/C16H22BrN3O/c1-2-11-21-16-6-5-15(17)12-14(16)13-18-7-3-9-20-10-4-8-19-20/h4-6,8,10,12,18H,2-3,7,9,11,13H2,1H3
InChIKeyDFOBHOJXVRMTBF-UHFFFAOYSA-N
XLogP3.61
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058034
N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29224809
1-(5-bromo-2-propoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63237378
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[[5-chloro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491520
N-[[5-methoxy-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491744
1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884481
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 114381510

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine (CID 115592081) is N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine is CCCOc1ccc(Br)cc1CNCCCn1cccn1.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The InChIKey is DFOBHOJXVRMTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-2-11-21-16-6-5-15(17)12-14(16)13-18-7-3-9-20-10-4-8-19-20/h4-6,8,10,12,18H,2-3,7,9,11,13H2,1H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 115592081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).