5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol

C13H20N2O3 — CID 62229014

IUPAC5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
SMILESO=[N+]([O-])c1ccc(CCNCCCCCO)cc1
InChIInChI=1S/C13H20N2O3/c16-11-3-1-2-9-14-10-8-12-4-6-13(7-5-12)15(17)18/h4-7,14,16H,1-3,8-11H2
InChIKeyYPDWSSZHKHBBJD-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds9

About 5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol

5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol (PubChem CID 62229014) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
PubChem CID62229014
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
SMILESO=[N+]([O-])c1ccc(CCNCCCCCO)cc1
InChIInChI=1S/C13H20N2O3/c16-11-3-1-2-9-14-10-8-12-4-6-13(7-5-12)15(17)18/h4-7,14,16H,1-3,8-11H2
InChIKeyYPDWSSZHKHBBJD-UHFFFAOYSA-N
XLogP1.89
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
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

4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
5-methyl-N-[2-(4-nitrophenyl)ethyl]hexan-1-amine
CID 115325808
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
N-[2-(4-nitrophenyl)ethyl]formamide
CID 64992334
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
4-[2-(4-methylphenyl)ethylamino]butan-1-ol
CID 115217735
N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 61491418
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol?
The IUPAC name of 5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol (CID 62229014) is 5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol.
What is the SMILES notation for 5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol?
The canonical SMILES for 5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol is O=[N+]([O-])c1ccc(CCNCCCCCO)cc1.
What is the InChIKey of 5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol?
The InChIKey is YPDWSSZHKHBBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c16-11-3-1-2-9-14-10-8-12-4-6-13(7-5-12)15(17)18/h4-7,14,16H,1-3,8-11H2.
What are the key properties of 5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol?
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol is sourced from PubChem (CID 62229014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).