N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine

C14H16BrN3O — CID 114783141

IUPACN-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine
SMILESBrc1cncnc1OCCCNCc1ccccc1
InChIInChI=1S/C14H16BrN3O/c15-13-10-17-11-18-14(13)19-8-4-7-16-9-12-5-2-1-3-6-12/h1-3,5-6,10-11,16H,4,7-9H2
InChIKeyVIJUQJDBCWKCNR-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.80
Rot. Bonds7

About N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine

N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine (PubChem CID 114783141) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine
PubChem CID114783141
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine
SMILESBrc1cncnc1OCCCNCc1ccccc1
InChIInChI=1S/C14H16BrN3O/c15-13-10-17-11-18-14(13)19-8-4-7-16-9-12-5-2-1-3-6-12/h1-3,5-6,10-11,16H,4,7-9H2
InChIKeyVIJUQJDBCWKCNR-UHFFFAOYSA-N
XLogP2.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.80
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-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine
CID 114783230
N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine
CID 106999618
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-3-ethenoxypropan-1-amine
CID 43183138
N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
CID 114783146
5-bromo-4-(2-pyridin-2-ylethoxy)pyrimidine
CID 66320696
N-benzyl-3-(6-ethoxypyrimidin-4-yl)oxypropan-1-amine
CID 114783188
N'-benzyl-N-(3-methoxypropyl)ethane-1,2-diamine;carbanide;methoxymethane;uranium(2+)
CID 169243785
2-[2-(5-bromopyrimidin-4-yl)oxyethyl]aniline
CID 102902960
N-benzyl-3-[(6-ethoxy-2-pyridinyl)oxy]propan-1-amine
CID 114783211
N-benzyl-3-(1,3-thiazol-2-yloxy)propan-1-amine
CID 114783181
N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine
CID 114783212

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine?
The IUPAC name of N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine (CID 114783141) is N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine.
What is the SMILES notation for N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine?
The canonical SMILES for N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine is Brc1cncnc1OCCCNCc1ccccc1.
What is the InChIKey of N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine?
The InChIKey is VIJUQJDBCWKCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-13-10-17-11-18-14(13)19-8-4-7-16-9-12-5-2-1-3-6-12/h1-3,5-6,10-11,16H,4,7-9H2.
What are the key properties of N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine?
N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine has a molecular weight of 322.21 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine is sourced from PubChem (CID 114783141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).