[3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine

C14H20N2O4 — CID 80742979

IUPAC[3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine
SMILESCC(C)Oc1cc(OC2CC(CN)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-9(2)19-13-5-11(16(17)18)6-14(7-13)20-12-3-10(4-12)8-15/h5-7,9-10,12H,3-4,8,15H2,1-2H3
InChIKeyRNSJXMPVVWOKDL-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.50
Rot. Bonds6

About [3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine

[3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine (PubChem CID 80742979) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine.

Molecular Properties

Compound Name[3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine
PubChem CID80742979
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine
SMILESCC(C)Oc1cc(OC2CC(CN)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-9(2)19-13-5-11(16(17)18)6-14(7-13)20-12-3-10(4-12)8-15/h5-7,9-10,12H,3-4,8,15H2,1-2H3
InChIKeyRNSJXMPVVWOKDL-UHFFFAOYSA-N
XLogP2.50
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
CID 80743433
3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine
CID 112649717
1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine
CID 80743587
N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine
CID 112649718
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline
CID 80744581
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
CID 80733229
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)piperidin-4-ol
CID 114680943
2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol
CID 80731790
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol
CID 80743413

Frequently Asked Questions

What is the IUPAC name of [3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine?
The IUPAC name of [3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine (CID 80742979) is [3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine.
What is the SMILES notation for [3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine?
The canonical SMILES for [3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine is CC(C)Oc1cc(OC2CC(CN)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine?
The InChIKey is RNSJXMPVVWOKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)19-13-5-11(16(17)18)6-14(7-13)20-12-3-10(4-12)8-15/h5-7,9-10,12H,3-4,8,15H2,1-2H3.
What are the key properties of [3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine?
[3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine has a molecular weight of 280.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine is sourced from PubChem (CID 80742979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).