4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol

C15H24N2O3 — CID 103779754

IUPAC4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
SMILESCCC(NCC(O)CC(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O3/c1-4-15(16-10-14(18)8-11(2)3)12-6-5-7-13(9-12)17(19)20/h5-7,9,11,14-16,18H,4,8,10H2,1-3H3
InChIKeyJGEXPVXWKBXEMI-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.04
Rot. Bonds8

About 4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol

4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol (PubChem CID 103779754) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
PubChem CID103779754
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
SMILESCCC(NCC(O)CC(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O3/c1-4-15(16-10-14(18)8-11(2)3)12-6-5-7-13(9-12)17(19)20/h5-7,9,11,14-16,18H,4,8,10H2,1-3H3
InChIKeyJGEXPVXWKBXEMI-UHFFFAOYSA-N
XLogP3.04
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
4-methyl-2-[1-(3-nitrophenyl)propylamino]pentan-1-ol
CID 61247431
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine
CID 43246265
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
CID 82709613
N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635214
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)propan-1-amine
CID 103902179

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol?
The IUPAC name of 4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol (CID 103779754) is 4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol.
What is the SMILES notation for 4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol?
The canonical SMILES for 4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol is CCC(NCC(O)CC(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol?
The InChIKey is JGEXPVXWKBXEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-15(16-10-14(18)8-11(2)3)12-6-5-7-13(9-12)17(19)20/h5-7,9,11,14-16,18H,4,8,10H2,1-3H3.
What are the key properties of 4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol?
4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol has a molecular weight of 280.37 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol is sourced from PubChem (CID 103779754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).