1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride

C19H25ClN2O6 — CID 3030980

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCOc1ccc(CCNCC(O)COc2ccc([N+](=O)[O-])cc2)cc1OC.Cl
InChIInChI=1S/C19H24N2O6.ClH/c1-25-18-8-3-14(11-19(18)26-2)9-10-20-12-16(22)13-27-17-6-4-15(5-7-17)21(23)24;/h3-8,11,16,20,22H,9-10,12-13H2,1-2H3;1H
InChIKeyITLHBZOLRQGNAN-UHFFFAOYSA-N
MW412.87 g/mol
LogP2.61
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride (PubChem CID 3030980) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
PubChem CID3030980
Molecular FormulaC19H25ClN2O6
Molecular Weight412.87 g/mol
Exact Mass412.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCOc1ccc(CCNCC(O)COc2ccc([N+](=O)[O-])cc2)cc1OC.Cl
InChIInChI=1S/C19H24N2O6.ClH/c1-25-18-8-3-14(11-19(18)26-2)9-10-20-12-16(22)13-27-17-6-4-15(5-7-17)21(23)24;/h3-8,11,16,20,22H,9-10,12-13H2,1-2H3;1H
InChIKeyITLHBZOLRQGNAN-UHFFFAOYSA-N
XLogP2.61
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride
CID 70391740
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 20527571
7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride
CID 75366065
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 14011555

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride (CID 3030980) is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride is COc1ccc(CCNCC(O)COc2ccc([N+](=O)[O-])cc2)cc1OC.Cl.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
The InChIKey is ITLHBZOLRQGNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6.ClH/c1-25-18-8-3-14(11-19(18)26-2)9-10-20-12-16(22)13-27-17-6-4-15(5-7-17)21(23)24;/h3-8,11,16,20,22H,9-10,12-13H2,1-2H3;1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride?
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride has a molecular weight of 412.87 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 3030980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).