1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol

C17H28N2O4S — CID 70388464

IUPAC1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol
SMILESCCCSCCCN(CC)CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H28N2O4S/c1-3-11-24-12-5-10-18(4-2)13-16(20)14-23-17-8-6-15(7-9-17)19(21)22/h6-9,16,20H,3-5,10-14H2,1-2H3
InChIKeyGYWTXBWHPBVLDZ-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.19
Rot. Bonds13

About 1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol

1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 70388464) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol
PubChem CID70388464
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol
SMILESCCCSCCCN(CC)CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H28N2O4S/c1-3-11-24-12-5-10-18(4-2)13-16(20)14-23-17-8-6-15(7-9-17)19(21)22/h6-9,16,20H,3-5,10-14H2,1-2H3
InChIKeyGYWTXBWHPBVLDZ-UHFFFAOYSA-N
XLogP3.19
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
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-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
1-[4-(aminomethyl)phenoxy]-3-[butyl(ethyl)amino]propan-2-ol
CID 43253651
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 68951481
4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile
CID 54554628
4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile
CID 15158836
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688
(2R)-1-(4-bromophenoxy)-3-(dibutylamino)propan-2-ol
CID 2520136

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol (CID 70388464) is 1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol is CCCSCCCN(CC)CC(O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is GYWTXBWHPBVLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-3-11-24-12-5-10-18(4-2)13-16(20)14-23-17-8-6-15(7-9-17)19(21)22/h6-9,16,20H,3-5,10-14H2,1-2H3.
What are the key properties of 1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol?
1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 356.49 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 70388464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).