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

C14H16N4O3 — CID 114783130

IUPACN-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine
SMILESO=[N+]([O-])c1cnc(OCCCNCc2ccccc2)nc1
InChIInChI=1S/C14H16N4O3/c19-18(20)13-10-16-14(17-11-13)21-8-4-7-15-9-12-5-2-1-3-6-12/h1-3,5-6,10-11,15H,4,7-9H2
InChIKeyJXDDDLQCHCRXOB-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.94
Rot. Bonds8

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

N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine (PubChem CID 114783130) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine
PubChem CID114783130
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine
SMILESO=[N+]([O-])c1cnc(OCCCNCc2ccccc2)nc1
InChIInChI=1S/C14H16N4O3/c19-18(20)13-10-16-14(17-11-13)21-8-4-7-15-9-12-5-2-1-3-6-12/h1-3,5-6,10-11,15H,4,7-9H2
InChIKeyJXDDDLQCHCRXOB-UHFFFAOYSA-N
XLogP1.94
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
CID 114783146
N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine
CID 102771888
N-methyl-2-(5-nitropyrimidin-2-yl)oxyethanamine
CID 62349046
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine
CID 106999618
N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid
CID 2935371
N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine
CID 114783212
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
2-[2-(benzylamino)ethoxy]-N-methyl-6-nitroaniline
CID 18691469
2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile
CID 107553157
N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine
CID 114783141

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine?
The IUPAC name of N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine (CID 114783130) is N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine.
What is the SMILES notation for N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine?
The canonical SMILES for N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine is O=[N+]([O-])c1cnc(OCCCNCc2ccccc2)nc1.
What is the InChIKey of N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine?
The InChIKey is JXDDDLQCHCRXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-18(20)13-10-16-14(17-11-13)21-8-4-7-15-9-12-5-2-1-3-6-12/h1-3,5-6,10-11,15H,4,7-9H2.
What are the key properties of N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine?
N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine has a molecular weight of 288.31 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine is sourced from PubChem (CID 114783130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).