[4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate

C18H21N3O5 — CID 68822730

IUPAC[4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc([C@@H](N)CCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O5/c1-20(2)18(22)26-16-7-3-13(4-8-16)17(19)11-12-25-15-9-5-14(6-10-15)21(23)24/h3-10,17H,11-12,19H2,1-2H3/t17-/m0/s1
InChIKeyGOSXKRPAAGKWBF-KRWDZBQOSA-N
MW359.38 g/mol
LogP3.12
Rot. Bonds7

About [4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate

[4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate (PubChem CID 68822730) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
PubChem CID68822730
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc([C@@H](N)CCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O5/c1-20(2)18(22)26-16-7-3-13(4-8-16)17(19)11-12-25-15-9-5-14(6-10-15)21(23)24/h3-10,17H,11-12,19H2,1-2H3/t17-/m0/s1
InChIKeyGOSXKRPAAGKWBF-KRWDZBQOSA-N
XLogP3.12
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate (CID 68822730) is [4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc([C@@H](N)CCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is GOSXKRPAAGKWBF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-20(2)18(22)26-16-7-3-13(4-8-16)17(19)11-12-25-15-9-5-14(6-10-15)21(23)24/h3-10,17H,11-12,19H2,1-2H3/t17-/m0/s1.
What are the key properties of [4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate?
[4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 359.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 68822730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).