N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine

C14H20N2O4 — CID 63557345

IUPACN-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc([N+](=O)[O-])c(OC2CCOC2)c1
InChIInChI=1S/C14H20N2O4/c1-10(2)15-8-11-3-4-13(16(17)18)14(7-11)20-12-5-6-19-9-12/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3
InChIKeyWGHKLVJAKSZMJN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.26
Rot. Bonds6

About N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine

N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine (PubChem CID 63557345) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
PubChem CID63557345
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc([N+](=O)[O-])c(OC2CCOC2)c1
InChIInChI=1S/C14H20N2O4/c1-10(2)15-8-11-3-4-13(16(17)18)14(7-11)20-12-5-6-19-9-12/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3
InChIKeyWGHKLVJAKSZMJN-UHFFFAOYSA-N
XLogP2.26
TPSA73.63 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 ≤ 52.26
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

N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
N-[[3-chloro-4-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
CID 63556375
1-(3-cyclohexyloxy-4-nitrophenyl)-N-methylmethanamine
CID 62115686
N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027
N-[(3-but-2-ynoxy-4-nitrophenyl)methyl]propan-2-amine
CID 62309723
3-(5-ethenyl-2-nitrophenoxy)oxolane
CID 171384903
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
N-[[6-(oxolan-3-yloxy)-3-pyridinyl]methyl]propan-2-amine
CID 63556915
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63557350

Frequently Asked Questions

What is the IUPAC name of N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine (CID 63557345) is N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc([N+](=O)[O-])c(OC2CCOC2)c1.
What is the InChIKey of N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine?
The InChIKey is WGHKLVJAKSZMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(2)15-8-11-3-4-13(16(17)18)14(7-11)20-12-5-6-19-9-12/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3.
What are the key properties of N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine?
N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine has a molecular weight of 280.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63557345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).