N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine

C15H20BrN3O2 — CID 115592087

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCOc1cc(CNCCCn2cccn2)cc(Br)c1OC
InChIInChI=1S/C15H20BrN3O2/c1-20-14-10-12(9-13(16)15(14)21-2)11-17-5-3-7-19-8-4-6-18-19/h4,6,8-10,17H,3,5,7,11H2,1-2H3
InChIKeySJXNZZDOTMNXSY-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.84
Rot. Bonds8

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine (PubChem CID 115592087) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
PubChem CID115592087
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCOc1cc(CNCCCn2cccn2)cc(Br)c1OC
InChIInChI=1S/C15H20BrN3O2/c1-20-14-10-12(9-13(16)15(14)21-2)11-17-5-3-7-19-8-4-6-18-19/h4,6,8-10,17H,3,5,7,11H2,1-2H3
InChIKeySJXNZZDOTMNXSY-UHFFFAOYSA-N
XLogP2.84
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904817
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592070
2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenol
CID 86812024
N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 126833128
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377187
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215137
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632780
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
CID 61170090
N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 56781264
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155330
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155329
N-[(3-ethoxy-2-methoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592078

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine (CID 115592087) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine is COc1cc(CNCCCn2cccn2)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The InChIKey is SJXNZZDOTMNXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-20-14-10-12(9-13(16)15(14)21-2)11-17-5-3-7-19-8-4-6-18-19/h4,6,8-10,17H,3,5,7,11H2,1-2H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 354.25 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 115592087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).