N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine

C14H17N3O3 — CID 103275097

IUPACN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
SMILESCCc1cnc(CNCc2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H17N3O3/c1-3-12-8-16-14(20-12)9-15-7-11-5-4-10(2)13(6-11)17(18)19/h4-6,8,15H,3,7,9H2,1-2H3
InChIKeyQTVDBUPPWCFIGB-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.74
Rot. Bonds6

About N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine

N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine (PubChem CID 103275097) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
PubChem CID103275097
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
SMILESCCc1cnc(CNCc2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H17N3O3/c1-3-12-8-16-14(20-12)9-15-7-11-5-4-10(2)13(6-11)17(18)19/h4-6,8,15H,3,7,9H2,1-2H3
InChIKeyQTVDBUPPWCFIGB-UHFFFAOYSA-N
XLogP2.74
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275436
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 106373391
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 103275263
N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 64680079
1-(3,4-difluorophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275334
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxy-5-nitrophenyl)methanamine
CID 106371265
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 106371023
1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275304
4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 104969494
1-(4-methyl-3-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699228

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
The IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine (CID 103275097) is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
The canonical SMILES for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine is CCc1cnc(CNCc2ccc(C)c([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
The InChIKey is QTVDBUPPWCFIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-12-8-16-14(20-12)9-15-7-11-5-4-10(2)13(6-11)17(18)19/h4-6,8,15H,3,7,9H2,1-2H3.
What are the key properties of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine has a molecular weight of 275.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine is sourced from PubChem (CID 103275097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).