N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline

C14H20N2O3 — CID 103741814

IUPACN-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
SMILESCCC1(CNc2ccc([N+](=O)[O-])c(OC)c2)CCC1
InChIInChI=1S/C14H20N2O3/c1-3-14(7-4-8-14)10-15-11-5-6-12(16(17)18)13(9-11)19-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyZSHKMANAFKEWHP-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.60
Rot. Bonds6

About N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline

N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline (PubChem CID 103741814) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
PubChem CID103741814
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
SMILESCCC1(CNc2ccc([N+](=O)[O-])c(OC)c2)CCC1
InChIInChI=1S/C14H20N2O3/c1-3-14(7-4-8-14)10-15-11-5-6-12(16(17)18)13(9-11)19-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyZSHKMANAFKEWHP-UHFFFAOYSA-N
XLogP3.60
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.60
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

N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269116
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
CID 103736861
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid
CID 64700769
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
2-ethoxy-4-N-[(1-ethylcyclobutyl)methyl]benzene-1,4-diamine
CID 114107388

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline?
The IUPAC name of N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline (CID 103741814) is N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline?
The canonical SMILES for N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline is CCC1(CNc2ccc([N+](=O)[O-])c(OC)c2)CCC1.
What is the InChIKey of N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline?
The InChIKey is ZSHKMANAFKEWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-14(7-4-8-14)10-15-11-5-6-12(16(17)18)13(9-11)19-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline?
N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline has a molecular weight of 264.32 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline is sourced from PubChem (CID 103741814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).