5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol

C14H22N2O4 — CID 62229147

IUPAC5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
SMILESCCNCc1ccc(OCCCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-2-15-11-12-6-7-14(13(10-12)16(18)19)20-9-5-3-4-8-17/h6-7,10,15,17H,2-5,8-9,11H2,1H3
InChIKeyMZRXFHQTCZOICK-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.25
Rot. Bonds10

About 5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol

5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol (PubChem CID 62229147) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol.

Molecular Properties

Compound Name5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
PubChem CID62229147
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
SMILESCCNCc1ccc(OCCCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-2-15-11-12-6-7-14(13(10-12)16(18)19)20-9-5-3-4-8-17/h6-7,10,15,17H,2-5,8-9,11H2,1H3
InChIKeyMZRXFHQTCZOICK-UHFFFAOYSA-N
XLogP2.25
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
CID 63890093
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018

Frequently Asked Questions

What is the IUPAC name of 5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol?
The IUPAC name of 5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol (CID 62229147) is 5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol.
What is the SMILES notation for 5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol?
The canonical SMILES for 5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol is CCNCc1ccc(OCCCCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol?
The InChIKey is MZRXFHQTCZOICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-2-15-11-12-6-7-14(13(10-12)16(18)19)20-9-5-3-4-8-17/h6-7,10,15,17H,2-5,8-9,11H2,1H3.
What are the key properties of 5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol?
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol is sourced from PubChem (CID 62229147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).