N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine

C15H22N2O4 — CID 106449734

IUPACN-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
SMILESCCCOCCOc1ccc(CNC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-7-20-8-9-21-15-6-3-12(10-14(15)17(18)19)11-16-13-4-5-13/h3,6,10,13,16H,2,4-5,7-9,11H2,1H3
InChIKeyISQGAQSGSQZTHB-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.65
Rot. Bonds10

About N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine

N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine (PubChem CID 106449734) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
PubChem CID106449734
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
SMILESCCCOCCOc1ccc(CNC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-7-20-8-9-21-15-6-3-12(10-14(15)17(18)19)11-16-13-4-5-13/h3,6,10,13,16H,2,4-5,7-9,11H2,1H3
InChIKeyISQGAQSGSQZTHB-UHFFFAOYSA-N
XLogP2.65
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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
N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
CID 107890727
N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 60882380
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114663

Frequently Asked Questions

What is the IUPAC name of N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine (CID 106449734) is N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine is CCCOCCOc1ccc(CNC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is ISQGAQSGSQZTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-7-20-8-9-21-15-6-3-12(10-14(15)17(18)19)11-16-13-4-5-13/h3,6,10,13,16H,2,4-5,7-9,11H2,1H3.
What are the key properties of N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine?
N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 294.35 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 106449734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).