[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol

C17H20N2O5 — CID 143649607

IUPAC[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol
SMILESC[C@@H](c1cccc(OC(O)Oc2ccc([N+](=O)[O-])cc2)c1)N(C)C
InChIInChI=1S/C17H20N2O5/c1-12(18(2)3)13-5-4-6-16(11-13)24-17(20)23-15-9-7-14(8-10-15)19(21)22/h4-12,17,20H,1-3H3/t12-,17?/m0/s1
InChIKeyKDMSDMMGENMUPS-WHUIICBVSA-N
MW332.36 g/mol
LogP2.95
Rot. Bonds7

About [3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol

[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol (PubChem CID 143649607) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol.

Molecular Properties

Compound Name[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol
PubChem CID143649607
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol
SMILESC[C@@H](c1cccc(OC(O)Oc2ccc([N+](=O)[O-])cc2)c1)N(C)C
InChIInChI=1S/C17H20N2O5/c1-12(18(2)3)13-5-4-6-16(11-13)24-17(20)23-15-9-7-14(8-10-15)19(21)22/h4-12,17,20H,1-3H3/t12-,17?/m0/s1
InChIKeyKDMSDMMGENMUPS-WHUIICBVSA-N
XLogP2.95
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol?
The IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol (CID 143649607) is [3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol.
What is the SMILES notation for [3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol?
The canonical SMILES for [3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol is C[C@@H](c1cccc(OC(O)Oc2ccc([N+](=O)[O-])cc2)c1)N(C)C.
What is the InChIKey of [3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol?
The InChIKey is KDMSDMMGENMUPS-WHUIICBVSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-12(18(2)3)13-5-4-6-16(11-13)24-17(20)23-15-9-7-14(8-10-15)19(21)22/h4-12,17,20H,1-3H3/t12-,17?/m0/s1.
What are the key properties of [3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol?
[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol has a molecular weight of 332.36 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol is sourced from PubChem (CID 143649607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).