N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine

C14H19N3O4 — CID 79884431

IUPACN-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCC(C)CCOCCNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C14H19N3O4/c1-10(2)6-8-20-9-7-15-14-16-13-11(17(18)19)4-3-5-12(13)21-14/h3-5,10H,6-9H2,1-2H3,(H,15,16)
InChIKeyBCUWSNPDHUBXEP-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.21
Rot. Bonds8

About N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine

N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79884431) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79884431
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCC(C)CCOCCNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C14H19N3O4/c1-10(2)6-8-20-9-7-15-14-16-13-11(17(18)19)4-3-5-12(13)21-14/h3-5,10H,6-9H2,1-2H3,(H,15,16)
InChIKeyBCUWSNPDHUBXEP-UHFFFAOYSA-N
XLogP3.21
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.21
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

4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 106404926
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 79882095
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine (CID 79884431) is N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine is CC(C)CCOCCNc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is BCUWSNPDHUBXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(2)6-8-20-9-7-15-14-16-13-11(17(18)19)4-3-5-12(13)21-14/h3-5,10H,6-9H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine?
N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 293.32 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79884431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).