(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol

C16H21N3O — CID 142662312

IUPAC(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
SMILESNC(Cc1ccccc1)[C@@H](O)CNCc1cccnc1
InChIInChI=1S/C16H21N3O/c17-15(9-13-5-2-1-3-6-13)16(20)12-19-11-14-7-4-8-18-10-14/h1-8,10,15-16,19-20H,9,11-12,17H2/t15?,16-/m0/s1
InChIKeyVMGFFLASKXJSNR-LYKKTTPLSA-N
MW271.36 g/mol
LogP1.10
Rot. Bonds7

About (2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol

(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol (PubChem CID 142662312) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
PubChem CID142662312
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
SMILESNC(Cc1ccccc1)[C@@H](O)CNCc1cccnc1
InChIInChI=1S/C16H21N3O/c17-15(9-13-5-2-1-3-6-13)16(20)12-19-11-14-7-4-8-18-10-14/h1-8,10,15-16,19-20H,9,11-12,17H2/t15?,16-/m0/s1
InChIKeyVMGFFLASKXJSNR-LYKKTTPLSA-N
XLogP1.10
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.10
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
(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-pyridin-3-ylbutan-2-ol
CID 69359579
(2R,3S)-3-amino-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
CID 68608574
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
(2R,3S)-3-amino-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283
(2R)-3-(pyridin-3-ylmethylamino)propane-1,2-diol
CID 94252864
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
(2R,3S)-3-amino-1-[[2-(2-hydroxyethyl)phenyl]methylamino]-4-phenylbutan-2-ol
CID 68890620
1-(pyridin-3-ylmethylamino)butan-2-ol
CID 18726795

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol?
The IUPAC name of (2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol (CID 142662312) is (2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol.
What is the SMILES notation for (2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol?
The canonical SMILES for (2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol is NC(Cc1ccccc1)[C@@H](O)CNCc1cccnc1.
What is the InChIKey of (2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol?
The InChIKey is VMGFFLASKXJSNR-LYKKTTPLSA-N. The full InChI is InChI=1S/C16H21N3O/c17-15(9-13-5-2-1-3-6-13)16(20)12-19-11-14-7-4-8-18-10-14/h1-8,10,15-16,19-20H,9,11-12,17H2/t15?,16-/m0/s1.
What are the key properties of (2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol?
(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol has a molecular weight of 271.36 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol is sourced from PubChem (CID 142662312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).