N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine

C17H16N4O5 — CID 19813428

IUPACN-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C17H16N4O5/c1-19(9-8-12-2-4-13(5-3-12)20(22)23)11-17-18-15-10-14(21(24)25)6-7-16(15)26-17/h2-7,10H,8-9,11H2,1H3
InChIKeyQYFHKUGJAQWSGZ-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.32
Rot. Bonds7

About N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine

N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine (PubChem CID 19813428) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine
PubChem CID19813428
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC NameN-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C17H16N4O5/c1-19(9-8-12-2-4-13(5-3-12)20(22)23)11-17-18-15-10-14(21(24)25)6-7-16(15)26-17/h2-7,10H,8-9,11H2,1H3
InChIKeyQYFHKUGJAQWSGZ-UHFFFAOYSA-N
XLogP3.32
TPSA115.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile
CID 23296515
N-[4-[2-[[5-(methanesulfonamido)-1,3-benzoxazol-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 10389165
3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine
CID 87022267
1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol
CID 111913355
5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole
CID 84586094
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
CID 86008495
4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine
CID 79881781
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 71641407

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine (CID 19813428) is N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine is CN(CCc1ccc([N+](=O)[O-])cc1)Cc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine?
The InChIKey is QYFHKUGJAQWSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-19(9-8-12-2-4-13(5-3-12)20(22)23)11-17-18-15-10-14(21(24)25)6-7-16(15)26-17/h2-7,10H,8-9,11H2,1H3.
What are the key properties of N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine?
N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine has a molecular weight of 356.34 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 19813428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).