N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine

C14H16IN3O — CID 114783146

IUPACN-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
SMILESIc1cnc(OCCCNCc2ccccc2)nc1
InChIInChI=1S/C14H16IN3O/c15-13-10-17-14(18-11-13)19-8-4-7-16-9-12-5-2-1-3-6-12/h1-3,5-6,10-11,16H,4,7-9H2
InChIKeyZQPDPDOJVMYPEV-UHFFFAOYSA-N
MW369.21 g/mol
LogP2.64
Rot. Bonds7

About N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine

N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine (PubChem CID 114783146) has the molecular formula C14H16IN3O and a molecular weight of 369.21 g/mol. Its IUPAC name is N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
PubChem CID114783146
Molecular FormulaC14H16IN3O
Molecular Weight369.21 g/mol
Exact Mass369.03
IUPAC NameN-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
SMILESIc1cnc(OCCCNCc2ccccc2)nc1
InChIInChI=1S/C14H16IN3O/c15-13-10-17-14(18-11-13)19-8-4-7-16-9-12-5-2-1-3-6-12/h1-3,5-6,10-11,16H,4,7-9H2
InChIKeyZQPDPDOJVMYPEV-UHFFFAOYSA-N
XLogP2.64
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine
CID 114783130
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine
CID 106999618
N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine
CID 114783212
2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile
CID 107553157
N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine
CID 114783141
N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine
CID 114783230
N-benzyl-3-(1,3-thiazol-2-yloxy)propan-1-amine
CID 114783181
N-benzyl-3-[(6-ethoxy-2-pyridinyl)oxy]propan-1-amine
CID 114783211
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N-benzyl-3-ethenoxypropan-1-amine
CID 43183138
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine?
The IUPAC name of N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine (CID 114783146) is N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine.
What is the SMILES notation for N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine?
The canonical SMILES for N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine is Ic1cnc(OCCCNCc2ccccc2)nc1.
What is the InChIKey of N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine?
The InChIKey is ZQPDPDOJVMYPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O/c15-13-10-17-14(18-11-13)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-iodopyrimidin-2-yl)oxypropan-1-amine?
N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine has a molecular weight of 369.21 g/mol, XLogP of 2.64, 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-iodopyrimidin-2-yl)oxypropan-1-amine is sourced from PubChem (CID 114783146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).