[(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride

C19H24ClN3O5 — CID 11004123

IUPAC[(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride
SMILESC[NH2+][C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1.[Cl-]
InChIInChI=1S/C19H23N3O5.ClH/c1-20-18(12-13-26-16-10-6-15(7-11-16)22(24)25)14-4-8-17(9-5-14)27-19(23)21(2)3;/h4-11,18,20H,12-13H2,1-3H3;1H/t18-;/m0./s1
InChIKeyQLADGTZEZPLMIQ-FERBBOLQSA-N
MW409.87 g/mol
LogP-0.64
Rot. Bonds8

About [(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride

[(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride (PubChem CID 11004123) has the molecular formula C19H24ClN3O5 and a molecular weight of 409.87 g/mol. Its IUPAC name is [(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride.

Molecular Properties

Compound Name[(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride
PubChem CID11004123
Molecular FormulaC19H24ClN3O5
Molecular Weight409.87 g/mol
Exact Mass409.14
IUPAC Name[(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride
SMILESC[NH2+][C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1.[Cl-]
InChIInChI=1S/C19H23N3O5.ClH/c1-20-18(12-13-26-16-10-6-15(7-11-16)22(24)25)14-4-8-17(9-5-14)27-19(23)21(2)3;/h4-11,18,20H,12-13H2,1-3H3;1H/t18-;/m0./s1
InChIKeyQLADGTZEZPLMIQ-FERBBOLQSA-N
XLogP-0.64
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 5-0.64
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

[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
CID 68818905
[2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818934
[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate
CID 25050119
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
3-(4-nitrophenoxy)propanoate
CID 6993075
N,N-bis[(4-nitrophenoxy)methyl]acetamide
CID 4167536
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
3-hydroxy-5-(4-nitrophenoxy)pentanoic acid
CID 18767504

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride?
The IUPAC name of [(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride (CID 11004123) is [(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride.
What is the SMILES notation for [(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride?
The canonical SMILES for [(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride is C[NH2+][C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1.[Cl-].
What is the InChIKey of [(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride?
The InChIKey is QLADGTZEZPLMIQ-FERBBOLQSA-N. The full InChI is InChI=1S/C19H23N3O5.ClH/c1-20-18(12-13-26-16-10-6-15(7-11-16)22(24)25)14-4-8-17(9-5-14)27-19(23)21(2)3;/h4-11,18,20H,12-13H2,1-3H3;1H/t18-;/m0./s1.
What are the key properties of [(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride?
[(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride has a molecular weight of 409.87 g/mol, XLogP of -0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride is sourced from PubChem (CID 11004123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).