N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine

C14H18N4O3 — CID 79884179

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
SMILESCCN1CCC(CNc2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C14H18N4O3/c1-2-17-6-5-10(9-17)8-15-14-16-12-7-11(18(19)20)3-4-13(12)21-14/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyZXLFIPZQZQFGMC-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.49
Rot. Bonds5

About N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine

N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 79884179) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
PubChem CID79884179
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
SMILESCCN1CCC(CNc2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C14H18N4O3/c1-2-17-6-5-10(9-17)8-15-14-16-12-7-11(18(19)20)3-4-13(12)21-14/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyZXLFIPZQZQFGMC-UHFFFAOYSA-N
XLogP2.49
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
CID 71635908
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106136778
2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890198
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one
CID 79882076
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol
CID 111913109
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79881748
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80898853
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine (CID 79884179) is N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine is CCN1CCC(CNc2nc3cc([N+](=O)[O-])ccc3o2)C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is ZXLFIPZQZQFGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-2-17-6-5-10(9-17)8-15-14-16-12-7-11(18(19)20)3-4-13(12)21-14/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine?
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine has a molecular weight of 290.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79884179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).