3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride

C17H20Cl2N2O3 — CID 12874829

IUPAC3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
SMILESCN(C)CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H19ClN2O3.ClH/c1-19(2)12-11-17(13-3-5-14(18)6-4-13)23-16-9-7-15(8-10-16)20(21)22;/h3-10,17H,11-12H2,1-2H3;1H
InChIKeyLNPUSOPLIIRANQ-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.74
Rot. Bonds7

About 3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride

3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride (PubChem CID 12874829) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
PubChem CID12874829
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
SMILESCN(C)CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H19ClN2O3.ClH/c1-19(2)12-11-17(13-3-5-14(18)6-4-13)23-16-9-7-15(8-10-16)20(21)22;/h3-10,17H,11-12H2,1-2H3;1H
InChIKeyLNPUSOPLIIRANQ-UHFFFAOYSA-N
XLogP4.74
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine
CID 12874828
5-(4-nitrophenoxy)-5-phenylpentan-1-amine
CID 118528015
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene
CID 90464830
1-hexan-3-yloxy-4-nitrobenzene
CID 147757571
1-chloro-4-nitrobenzene;ethane
CID 90737802
3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 69241814
CID 70381437
CID 70381437
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol
CID 143919567
N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-nitrophenoxy)propanamide
CID 38702446
[4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate
CID 14498574

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride (CID 12874829) is 3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride is CN(C)CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride?
The InChIKey is LNPUSOPLIIRANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3.ClH/c1-19(2)12-11-17(13-3-5-14(18)6-4-13)23-16-9-7-15(8-10-16)20(21)22;/h3-10,17H,11-12H2,1-2H3;1H.
What are the key properties of 3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride?
3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride has a molecular weight of 371.26 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 12874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).