(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride

C18H24Cl2F2N2O2 — CID 57487215

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
SMILESCOc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl
InChIInChI=1S/C18H22F2N2O2.2ClH/c1-24-16-4-2-3-12(7-16)10-22-11-18(23)17(21)8-13-5-14(19)9-15(20)6-13;;/h2-7,9,17-18,22-23H,8,10-11,21H2,1H3;2*1H/t17-,18+;;/m0../s1
InChIKeyDUHXQANHDVHXHV-OAMYOWMRSA-N
MW409.30 g/mol
LogP2.84
Rot. Bonds8

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride (PubChem CID 57487215) has the molecular formula C18H24Cl2F2N2O2 and a molecular weight of 409.30 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
PubChem CID57487215
Molecular FormulaC18H24Cl2F2N2O2
Molecular Weight409.30 g/mol
Exact Mass408.12
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
SMILESCOc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl
InChIInChI=1S/C18H22F2N2O2.2ClH/c1-24-16-4-2-3-12(7-16)10-22-11-18(23)17(21)8-13-5-14(19)9-15(20)6-13;;/h2-7,9,17-18,22-23H,8,10-11,21H2,1H3;2*1H/t17-,18+;;/m0../s1
InChIKeyDUHXQANHDVHXHV-OAMYOWMRSA-N
XLogP2.84
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487288
(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-pyridin-3-ylbutan-2-ol
CID 69359579
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol
CID 142662278
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]-3-(7H-purin-6-ylamino)butan-2-ol
CID 21085895
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
2-(3,5-difluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 62315705
[1-(3,5-difluorophenyl)-3-(3-methoxyphenyl)propan-2-yl]hydrazine
CID 105206782
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide
CID 68609709
(2R,3S)-3-[(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol
CID 58802478
(2S)-3-amino-1-[(2,4-dimethoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662303

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride (CID 57487215) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride is COc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride?
The InChIKey is DUHXQANHDVHXHV-OAMYOWMRSA-N. The full InChI is InChI=1S/C18H22F2N2O2.2ClH/c1-24-16-4-2-3-12(7-16)10-22-11-18(23)17(21)8-13-5-14(19)9-15(20)6-13;;/h2-7,9,17-18,22-23H,8,10-11,21H2,1H3;2*1H/t17-,18+;;/m0../s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride has a molecular weight of 409.30 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride is sourced from PubChem (CID 57487215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).