(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol

C18H24N2O2 — CID 68608457

IUPAC(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCOc1ccc(CNC[C@@H](O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C18H24N2O2/c1-22-16-9-7-15(8-10-16)12-20-13-18(21)17(19)11-14-5-3-2-4-6-14/h2-10,17-18,20-21H,11-13,19H2,1H3/t17-,18+/m0/s1
InChIKeyLWQRLWBEETXJJK-ZWKOTPCHSA-N
MW300.40 g/mol
LogP1.72
Rot. Bonds8

About (2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol

(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol (PubChem CID 68608457) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
PubChem CID68608457
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCOc1ccc(CNC[C@@H](O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C18H24N2O2/c1-22-16-9-7-15(8-10-16)12-20-13-18(21)17(19)11-14-5-3-2-4-6-14/h2-10,17-18,20-21H,11-13,19H2,1H3/t17-,18+/m0/s1
InChIKeyLWQRLWBEETXJJK-ZWKOTPCHSA-N
XLogP1.72
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
(2S)-3-amino-1-[(2,4-dimethoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662303
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
(2R,3S)-3-amino-2-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylbutanamide
CID 142702802
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
(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-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487215
3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea
CID 54492238
(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol
CID 68887734
(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
CID 142662312

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol (CID 68608457) is (2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol is COc1ccc(CNC[C@@H](O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of (2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
The InChIKey is LWQRLWBEETXJJK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-22-16-9-7-15(8-10-16)12-20-13-18(21)17(19)11-14-5-3-2-4-6-14/h2-10,17-18,20-21H,11-13,19H2,1H3/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol has a molecular weight of 300.40 g/mol, XLogP of 1.72, 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-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol is sourced from PubChem (CID 68608457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).