1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol

C14H22N2O5 — CID 107262316

IUPAC1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)COc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-2-3-6-20-9-12(17)10-21-14-7-11(8-15)4-5-13(14)16(18)19/h4-5,7,12,17H,2-3,6,8-10,15H2,1H3
InChIKeyHERLWUGJIGIECC-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.61
Rot. Bonds10

About 1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol

1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol (PubChem CID 107262316) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol
PubChem CID107262316
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)COc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-2-3-6-20-9-12(17)10-21-14-7-11(8-15)4-5-13(14)16(18)19/h4-5,7,12,17H,2-3,6,8-10,15H2,1H3
InChIKeyHERLWUGJIGIECC-UHFFFAOYSA-N
XLogP1.61
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol
CID 107262319
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
1-[3-(aminomethyl)phenoxy]-3-butoxypropan-2-ol
CID 43531638
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
CID 62116895
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol?
The IUPAC name of 1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol (CID 107262316) is 1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol?
The canonical SMILES for 1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol is CCCCOCC(O)COc1cc(CN)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol?
The InChIKey is HERLWUGJIGIECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-2-3-6-20-9-12(17)10-21-14-7-11(8-15)4-5-13(14)16(18)19/h4-5,7,12,17H,2-3,6,8-10,15H2,1H3.
What are the key properties of 1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol?
1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol has a molecular weight of 298.34 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol is sourced from PubChem (CID 107262316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).