N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine

C13H17ClN2O3 — CID 103917801

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
SMILESCCOC1CC(NCc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C13H17ClN2O3/c1-2-19-12-6-10(7-12)15-8-9-5-11(16(17)18)3-4-13(9)14/h3-5,10,12,15H,2,6-8H2,1H3
InChIKeyHJFXSPXCRFCVGN-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.91
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine

N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine (PubChem CID 103917801) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
PubChem CID103917801
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
SMILESCCOC1CC(NCc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C13H17ClN2O3/c1-2-19-12-6-10(7-12)15-8-9-5-11(16(17)18)3-4-13(9)14/h3-5,10,12,15H,2,6-8H2,1H3
InChIKeyHJFXSPXCRFCVGN-UHFFFAOYSA-N
XLogP2.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.91
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-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 107095564
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
CID 61170567
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64733850
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide
CID 43748824
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994852
3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine
CID 102610271
N-[(2-chloro-5-nitrophenyl)methyl]-2-methoxycyclopentan-1-amine
CID 62086414
1-chloro-2-(2-ethoxyethoxymethyl)-4-nitrobenzene
CID 43350428

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine (CID 103917801) is N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine is CCOC1CC(NCc2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine?
The InChIKey is HJFXSPXCRFCVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-19-12-6-10(7-12)15-8-9-5-11(16(17)18)3-4-13(9)14/h3-5,10,12,15H,2,6-8H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine has a molecular weight of 284.74 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine is sourced from PubChem (CID 103917801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).