N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline

C13H18N2O3 — CID 103736861

IUPACN-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
SMILESCCC1(CNc2cc(OC)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N2O3/c1-3-13(6-7-13)9-14-11-8-10(18-2)4-5-12(11)15(16)17/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyJNZOTCRMADGALQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.21
Rot. Bonds6

About N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline

N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline (PubChem CID 103736861) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
PubChem CID103736861
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
SMILESCCC1(CNc2cc(OC)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N2O3/c1-3-13(6-7-13)9-14-11-8-10(18-2)4-5-12(11)15(16)17/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyJNZOTCRMADGALQ-UHFFFAOYSA-N
XLogP3.21
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115360765
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
CID 103704686
N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
CID 103741814
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
CID 114749614
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
CID 103353990
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387
N-[(1-ethylcyclopropyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103736824
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline?
The IUPAC name of N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline (CID 103736861) is N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline.
What is the SMILES notation for N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline?
The canonical SMILES for N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline is CCC1(CNc2cc(OC)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline?
The InChIKey is JNZOTCRMADGALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-13(6-7-13)9-14-11-8-10(18-2)4-5-12(11)15(16)17/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline?
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline is sourced from PubChem (CID 103736861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).