N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine

C15H22N2O3 — CID 107890727

IUPACN-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
SMILESCCCC(C)Oc1ccc(CNC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-3-4-11(2)20-15-8-5-12(9-14(15)17(18)19)10-16-13-6-7-13/h5,8-9,11,13,16H,3-4,6-7,10H2,1-2H3
InChIKeyVKUOPYVIINQCLY-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.41
Rot. Bonds8

About N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine

N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine (PubChem CID 107890727) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
PubChem CID107890727
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
SMILESCCCC(C)Oc1ccc(CNC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-3-4-11(2)20-15-8-5-12(9-14(15)17(18)19)10-16-13-6-7-13/h5,8-9,11,13,16H,3-4,6-7,10H2,1-2H3
InChIKeyVKUOPYVIINQCLY-UHFFFAOYSA-N
XLogP3.41
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.41
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

2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
N-[(3-methoxy-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
CID 107890758
N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
CID 106449734
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
1-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]-2-methylpropan-2-ol
CID 60882004
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 60882380
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
N-[(4-methoxy-3-nitrophenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 115881430
N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60882949

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine (CID 107890727) is N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine is CCCC(C)Oc1ccc(CNC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine?
The InChIKey is VKUOPYVIINQCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-4-11(2)20-15-8-5-12(9-14(15)17(18)19)10-16-13-6-7-13/h5,8-9,11,13,16H,3-4,6-7,10H2,1-2H3.
What are the key properties of N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine?
N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine has a molecular weight of 278.35 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 107890727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).