3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine

C13H20N2O3 — CID 64571696

IUPAC3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
SMILESCCC(N)(CC)COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-13(14,5-2)9-18-12-7-6-10(3)8-11(12)15(16)17/h6-8H,4-5,9,14H2,1-3H3
InChIKeyNKOWTUIKVRLESN-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.80
Rot. Bonds6

About 3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine

3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine (PubChem CID 64571696) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine.

Molecular Properties

Compound Name3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
PubChem CID64571696
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
SMILESCCC(N)(CC)COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-13(14,5-2)9-18-12-7-6-10(3)8-11(12)15(16)17/h6-8H,4-5,9,14H2,1-3H3
InChIKeyNKOWTUIKVRLESN-UHFFFAOYSA-N
XLogP2.80
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.80
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

4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide
CID 82993103
3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 103594366
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine
CID 64573421
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 18202165
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
CID 65016473
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
3-[(3-chloro-2-nitrophenoxy)methyl]pentan-3-amine
CID 113459400

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine?
The IUPAC name of 3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine (CID 64571696) is 3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine.
What is the SMILES notation for 3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine?
The canonical SMILES for 3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine is CCC(N)(CC)COc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine?
The InChIKey is NKOWTUIKVRLESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-13(14,5-2)9-18-12-7-6-10(3)8-11(12)15(16)17/h6-8H,4-5,9,14H2,1-3H3.
What are the key properties of 3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine?
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine has a molecular weight of 252.31 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine is sourced from PubChem (CID 64571696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).