(2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol

C11H17NO — CID 99963418

IUPAC(2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol
SMILESC[C@@H](c1ccccc1)[C@@H](CN)CO
InChIInChI=1S/C11H17NO/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,12H2,1H3/t9-,11-/m0/s1
InChIKeyBYXQVWULKXYNTG-ONGXEEELSA-N
MW179.26 g/mol
LogP1.36
Rot. Bonds4

About (2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol

(2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol (PubChem CID 99963418) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol.

Molecular Properties

Compound Name(2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol
PubChem CID99963418
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol
SMILESC[C@@H](c1ccccc1)[C@@H](CN)CO
InChIInChI=1S/C11H17NO/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,12H2,1H3/t9-,11-/m0/s1
InChIKeyBYXQVWULKXYNTG-ONGXEEELSA-N
XLogP1.36
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(aminomethyl)-3-methylbutyl]amino]-2-phenylethanol
CID 114010183
(3S)-2-methyl-3-phenylbutan-1-amine
CID 143116656
2-fluoro-3-phenylbutan-1-amine
CID 126843894
2-(aminomethyl)-3-phenylbutanoic acid
CID 69267267
2-methoxy-3-phenylbutan-1-amine
CID 66071958
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
ethane;(2S)-2-phenylpropan-1-ol
CID 142206535
ethane;(2R)-2-phenylpropan-1-ol
CID 160644449
(1S)-1-amino-2-phenylpropan-1-ol
CID 130442875
N'-(2-phenylpropyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441196
2-[1-(4-fluorophenyl)ethyl]propane-1,3-diamine
CID 83930930
3-phenyl-2-(4-propan-2-ylphenyl)butan-1-amine
CID 82140241

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol?
The IUPAC name of (2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol (CID 99963418) is (2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol.
What is the SMILES notation for (2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol?
The canonical SMILES for (2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol is C[C@@H](c1ccccc1)[C@@H](CN)CO.
What is the InChIKey of (2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol?
The InChIKey is BYXQVWULKXYNTG-ONGXEEELSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,12H2,1H3/t9-,11-/m0/s1.
What are the key properties of (2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol?
(2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol has a molecular weight of 179.26 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol is sourced from PubChem (CID 99963418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).