N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine

C14H18N4O3 — CID 79881994

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCCN1CCCC1CNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C14H18N4O3/c1-2-17-8-4-5-10(17)9-15-14-16-13-11(18(19)20)6-3-7-12(13)21-14/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,15,16)
InChIKeyRXJLVIKKZFTYSS-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.63
Rot. Bonds5

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881994) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79881994
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCCN1CCCC1CNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C14H18N4O3/c1-2-17-8-4-5-10(17)9-15-14-16-13-11(18(19)20)6-3-7-12(13)21-14/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,15,16)
InChIKeyRXJLVIKKZFTYSS-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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

N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
CID 43081483
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline
CID 62084070
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883777
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 79882409
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 104835688
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192
N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 114695633

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine (CID 79881994) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine is CCN1CCCC1CNc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is RXJLVIKKZFTYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-2-17-8-4-5-10(17)9-15-14-16-13-11(18(19)20)6-3-7-12(13)21-14/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,15,16).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 290.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).