N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine

C13H19FN2O3 — CID 81106175

IUPACN-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc([N+](=O)[O-])c(OCCCF)c1
InChIInChI=1S/C13H19FN2O3/c1-10(2)15-9-11-4-5-12(16(17)18)13(8-11)19-7-3-6-14/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeySJULIINEFGOHDL-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.83
Rot. Bonds8

About N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine

N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine (PubChem CID 81106175) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
PubChem CID81106175
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC NameN-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc([N+](=O)[O-])c(OCCCF)c1
InChIInChI=1S/C13H19FN2O3/c1-10(2)15-9-11-4-5-12(16(17)18)13(8-11)19-7-3-6-14/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeySJULIINEFGOHDL-UHFFFAOYSA-N
XLogP2.83
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 62116058
2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 79353177
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
N-[(3-but-2-ynoxy-4-nitrophenyl)methyl]propan-2-amine
CID 62309723
N-[[3-ethoxy-4-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81107013
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 62116059

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine (CID 81106175) is N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine is CC(C)NCc1ccc([N+](=O)[O-])c(OCCCF)c1.
What is the InChIKey of N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine?
The InChIKey is SJULIINEFGOHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-10(2)15-9-11-4-5-12(16(17)18)13(8-11)19-7-3-6-14/h4-5,8,10,15H,3,6-7,9H2,1-2H3.
What are the key properties of N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine?
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine has a molecular weight of 270.30 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine is sourced from PubChem (CID 81106175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).