N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine

C16H24N2O3 — CID 82927303

IUPACN-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
SMILESCCC(CC)COc1cc(CNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-3-12(4-2)11-21-16-9-13(10-17-14-6-7-14)5-8-15(16)18(19)20/h5,8-9,12,14,17H,3-4,6-7,10-11H2,1-2H3
InChIKeyXKPZTTUBLYGEKE-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.66
Rot. Bonds9

About N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine

N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine (PubChem CID 82927303) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
PubChem CID82927303
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
SMILESCCC(CC)COc1cc(CNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-3-12(4-2)11-21-16-9-13(10-17-14-6-7-14)5-8-15(16)18(19)20/h5,8-9,12,14,17H,3-4,6-7,10-11H2,1-2H3
InChIKeyXKPZTTUBLYGEKE-UHFFFAOYSA-N
XLogP3.66
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.66
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-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114663
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
N-[[4-(2-ethylbutoxy)-3-fluorophenyl]methyl]cyclopropanamine
CID 107688315
N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
CID 107890727

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine (CID 82927303) is N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine is CCC(CC)COc1cc(CNC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine?
The InChIKey is XKPZTTUBLYGEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-12(4-2)11-21-16-9-13(10-17-14-6-7-14)5-8-15(16)18(19)20/h5,8-9,12,14,17H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine?
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine has a molecular weight of 292.38 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 82927303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).