1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride

C17H29ClN2O4 — CID 2915319

IUPAC1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCCCCN(CCCC)CC(O)COc1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H28N2O4.ClH/c1-3-5-11-18(12-6-4-2)13-15(20)14-23-17-10-8-7-9-16(17)19(21)22;/h7-10,15,20H,3-6,11-14H2,1-2H3;1H
InChIKeyDDALCFNQRQFQAK-UHFFFAOYSA-N
MW360.88 g/mol
LogP3.66
Rot. Bonds12

About 1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride

1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride (PubChem CID 2915319) has the molecular formula C17H29ClN2O4 and a molecular weight of 360.88 g/mol. Its IUPAC name is 1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
PubChem CID2915319
Molecular FormulaC17H29ClN2O4
Molecular Weight360.88 g/mol
Exact Mass360.18
IUPAC Name1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCCCCN(CCCC)CC(O)COc1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H28N2O4.ClH/c1-3-5-11-18(12-6-4-2)13-15(20)14-23-17-10-8-7-9-16(17)19(21)22;/h7-10,15,20H,3-6,11-14H2,1-2H3;1H
InChIKeyDDALCFNQRQFQAK-UHFFFAOYSA-N
XLogP3.66
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.88
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-1-[butyl(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 95231993
2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine
CID 10789581
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-[butyl(ethyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4966118
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
CID 167439307
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
(2S)-1-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 51966359
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene
CID 65014363
2-[ethyl-[2-(2-nitrophenoxy)ethyl]amino]ethanol
CID 60509442
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890

Frequently Asked Questions

What is the IUPAC name of 1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride (CID 2915319) is 1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride is CCCCN(CCCC)CC(O)COc1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride?
The InChIKey is DDALCFNQRQFQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4.ClH/c1-3-5-11-18(12-6-4-2)13-15(20)14-23-17-10-8-7-9-16(17)19(21)22;/h7-10,15,20H,3-6,11-14H2,1-2H3;1H.
What are the key properties of 1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride?
1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride has a molecular weight of 360.88 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 2915319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).