[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine

C12H16N2O3 — CID 66046616

IUPAC[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
SMILESC=C(CC)COc1ccc([N+](=O)[O-])cc1CN
InChIInChI=1S/C12H16N2O3/c1-3-9(2)8-17-12-5-4-11(14(15)16)6-10(12)7-13/h4-6H,2-3,7-8,13H2,1H3
InChIKeyWPJKLUPTRMRDCR-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.40
Rot. Bonds6

About [2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine

[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine (PubChem CID 66046616) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine.

Molecular Properties

Compound Name[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
PubChem CID66046616
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
SMILESC=C(CC)COc1ccc([N+](=O)[O-])cc1CN
InChIInChI=1S/C12H16N2O3/c1-3-9(2)8-17-12-5-4-11(14(15)16)6-10(12)7-13/h4-6H,2-3,7-8,13H2,1H3
InChIKeyWPJKLUPTRMRDCR-UHFFFAOYSA-N
XLogP2.40
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloroprop-2-enoxy)-5-nitrophenyl]methanamine
CID 60889770
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 114491767
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine
CID 66046375
1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491769
2-[2-(aminomethyl)-4-nitrophenoxy]-N-prop-2-enylacetamide
CID 60889968
(2-but-3-ynoxy-5-nitrophenyl)methanamine
CID 60889383
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
2-[2-(aminomethyl)-4-nitrophenoxy]butanamide
CID 62899446

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine?
The IUPAC name of [2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine (CID 66046616) is [2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine.
What is the SMILES notation for [2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine?
The canonical SMILES for [2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine is C=C(CC)COc1ccc([N+](=O)[O-])cc1CN.
What is the InChIKey of [2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine?
The InChIKey is WPJKLUPTRMRDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-9(2)8-17-12-5-4-11(14(15)16)6-10(12)7-13/h4-6H,2-3,7-8,13H2,1H3.
What are the key properties of [2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine?
[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine has a molecular weight of 236.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine is sourced from PubChem (CID 66046616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).