1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride

C18H25Cl2NO2 — CID 172690704

IUPAC1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride
SMILESCOc1cccc(CNCC(O)CCc2ccccc2)c1.Cl.Cl
InChIInChI=1S/C18H23NO2.2ClH/c1-21-18-9-5-8-16(12-18)13-19-14-17(20)11-10-15-6-3-2-4-7-15;;/h2-9,12,17,19-20H,10-11,13-14H2,1H3;2*1H
InChIKeyBQFBTBHOULYYOL-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.62
Rot. Bonds8

About 1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride

1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride (PubChem CID 172690704) has the molecular formula C18H25Cl2NO2 and a molecular weight of 358.31 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride
PubChem CID172690704
Molecular FormulaC18H25Cl2NO2
Molecular Weight358.31 g/mol
Exact Mass357.13
IUPAC Name1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride
SMILESCOc1cccc(CNCC(O)CCc2ccccc2)c1.Cl.Cl
InChIInChI=1S/C18H23NO2.2ClH/c1-21-18-9-5-8-16(12-18)13-19-14-17(20)11-10-15-6-3-2-4-7-15;;/h2-9,12,17,19-20H,10-11,13-14H2,1H3;2*1H
InChIKeyBQFBTBHOULYYOL-UHFFFAOYSA-N
XLogP3.62
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(4-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol
CID 173239811
1-(3-methoxyphenyl)-4-phenylbutan-2-ol
CID 55136240
methyl 4-hydroxy-5-[(3-methoxyphenyl)methylamino]pentanoate
CID 115123590
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
1-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 141047767
1-(2-ethoxyethoxy)-3-[(3-methoxyphenyl)methylamino]propan-2-ol
CID 60632288
1-[(3-methoxyphenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60632107
1-cyclopropyl-2-[(3-methoxyphenyl)methylamino]ethanol
CID 63294606
(2R)-N-[(3-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 93345240
1-[2-[(3-methoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721134
[(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 91507755
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride?
The IUPAC name of 1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride (CID 172690704) is 1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride?
The canonical SMILES for 1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride is COc1cccc(CNCC(O)CCc2ccccc2)c1.Cl.Cl.
What is the InChIKey of 1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride?
The InChIKey is BQFBTBHOULYYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2.2ClH/c1-21-18-9-5-8-16(12-18)13-19-14-17(20)11-10-15-6-3-2-4-7-15;;/h2-9,12,17,19-20H,10-11,13-14H2,1H3;2*1H.
What are the key properties of 1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride?
1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride has a molecular weight of 358.31 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride is sourced from PubChem (CID 172690704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).