(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol

C17H18Cl2N2O4 — CID 68951481

IUPAC(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol
SMILESCCN(C[C@@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O4/c1-2-20(13-5-8-16(18)17(19)9-13)10-14(22)11-25-15-6-3-12(4-7-15)21(23)24/h3-9,14,22H,2,10-11H2,1H3/t14-/m1/s1
InChIKeyTZRHAYAQLNOFKR-CQSZACIVSA-N
MW385.25 g/mol
LogP4.17
Rot. Bonds8

About (2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol

(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 68951481) has the molecular formula C17H18Cl2N2O4 and a molecular weight of 385.25 g/mol. Its IUPAC name is (2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol
PubChem CID68951481
Molecular FormulaC17H18Cl2N2O4
Molecular Weight385.25 g/mol
Exact Mass384.06
IUPAC Name(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol
SMILESCCN(C[C@@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O4/c1-2-20(13-5-8-16(18)17(19)9-13)10-14(22)11-25-15-6-3-12(4-7-15)21(23)24/h3-9,14,22H,2,10-11H2,1H3/t14-/m1/s1
InChIKeyTZRHAYAQLNOFKR-CQSZACIVSA-N
XLogP4.17
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 54.17
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

1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324538
1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133401
1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol
CID 70388464
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
(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
1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 110168545
1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol
CID 55682453
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324318
1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 60524049

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol (CID 68951481) is (2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol is CCN(C[C@@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is TZRHAYAQLNOFKR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18Cl2N2O4/c1-2-20(13-5-8-16(18)17(19)9-13)10-14(22)11-25-15-6-3-12(4-7-15)21(23)24/h3-9,14,22H,2,10-11H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol?
(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 385.25 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 68951481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).