1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride

C13H21Cl3N2O2 — CID 11958906

IUPAC1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride
SMILESCOc1c(Cl)cc(Cl)cc1CNCCNCC(C)O.Cl
InChIInChI=1S/C13H20Cl2N2O2.ClH/c1-9(18)7-16-3-4-17-8-10-5-11(14)6-12(15)13(10)19-2;/h5-6,9,16-18H,3-4,7-8H2,1-2H3;1H
InChIKeyKGDBISFHJWFPPG-UHFFFAOYSA-N
MW343.68 g/mol
LogP2.48
Rot. Bonds8

About 1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride

1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride (PubChem CID 11958906) has the molecular formula C13H21Cl3N2O2 and a molecular weight of 343.68 g/mol. Its IUPAC name is 1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride
PubChem CID11958906
Molecular FormulaC13H21Cl3N2O2
Molecular Weight343.68 g/mol
Exact Mass342.07
IUPAC Name1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride
SMILESCOc1c(Cl)cc(Cl)cc1CNCCNCC(C)O.Cl
InChIInChI=1S/C13H20Cl2N2O2.ClH/c1-9(18)7-16-3-4-17-8-10-5-11(14)6-12(15)13(10)19-2;/h5-6,9,16-18H,3-4,7-8H2,1-2H3;1H
InChIKeyKGDBISFHJWFPPG-UHFFFAOYSA-N
XLogP2.48
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.68
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride (CID 11958906) is 1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride is COc1c(Cl)cc(Cl)cc1CNCCNCC(C)O.Cl.
What is the InChIKey of 1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride?
The InChIKey is KGDBISFHJWFPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O2.ClH/c1-9(18)7-16-3-4-17-8-10-5-11(14)6-12(15)13(10)19-2;/h5-6,9,16-18H,3-4,7-8H2,1-2H3;1H.
What are the key properties of 1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride?
1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride has a molecular weight of 343.68 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 11958906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).