(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol

C19H18N2O4 — CID 785940

IUPAC(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol
SMILESO=[N+]([O-])c1cccc(NC[C@H](O)COc2cccc3ccccc23)c1
InChIInChI=1S/C19H18N2O4/c22-17(12-20-15-7-4-8-16(11-15)21(23)24)13-25-19-10-3-6-14-5-1-2-9-18(14)19/h1-11,17,20,22H,12-13H2/t17-/m0/s1
InChIKeyASKIAZSZPBYNRV-KRWDZBQOSA-N
MW338.36 g/mol
LogP3.60
Rot. Bonds7

About (2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol

(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol (PubChem CID 785940) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol
PubChem CID785940
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol
SMILESO=[N+]([O-])c1cccc(NC[C@H](O)COc2cccc3ccccc23)c1
InChIInChI=1S/C19H18N2O4/c22-17(12-20-15-7-4-8-16(11-15)21(23)24)13-25-19-10-3-6-14-5-1-2-9-18(14)19/h1-11,17,20,22H,12-13H2/t17-/m0/s1
InChIKeyASKIAZSZPBYNRV-KRWDZBQOSA-N
XLogP3.60
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
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-(4-bromoanilino)-3-naphthalen-1-yloxypropan-2-ol
CID 23884461
1-(3-nitroanilino)-3-phenylpropan-2-ol
CID 166083166
1-(3-nitroanilino)propan-2-ol
CID 43500225
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2R)-2-naphthalen-1-yloxy-N-(3-nitrophenyl)butanamide
CID 92684735
N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide
CID 165341790
1-naphthalen-1-yloxy-3-(2,3,3-trimethylbutan-2-ylamino)propan-2-ol
CID 3076139
1-ethyl-3-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]urea
CID 95281049
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
1-N-(3-nitrophenyl)butane-1,2-diamine
CID 63730793
1-[2-(2-hydroxy-3-naphthalen-1-yloxypropyl)hydrazinyl]-3-naphthalen-2-yloxypropan-2-ol
CID 170687383
1-(1-aminoethylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 70482185

Frequently Asked Questions

What is the IUPAC name of (2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol?
The IUPAC name of (2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol (CID 785940) is (2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol.
What is the SMILES notation for (2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol?
The canonical SMILES for (2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol is O=[N+]([O-])c1cccc(NC[C@H](O)COc2cccc3ccccc23)c1.
What is the InChIKey of (2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol?
The InChIKey is ASKIAZSZPBYNRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-17(12-20-15-7-4-8-16(11-15)21(23)24)13-25-19-10-3-6-14-5-1-2-9-18(14)19/h1-11,17,20,22H,12-13H2/t17-/m0/s1.
What are the key properties of (2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol?
(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol has a molecular weight of 338.36 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol is sourced from PubChem (CID 785940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).