(2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid

C19H24ClNO4 — CID 90659630

IUPAC(2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid
SMILESCC[C@H](CO)NCc1ccc(Cl)cc1.O=C(O)[C@H](O)c1ccccc1
InChIInChI=1S/C11H16ClNO.C8H8O3/c1-2-11(8-14)13-7-9-3-5-10(12)6-4-9;9-7(8(10)11)6-4-2-1-3-5-6/h3-6,11,13-14H,2,7-8H2,1H3;1-5,7,9H,(H,10,11)/t11-;7-/m11/s1
InChIKeyXPASIHGEGJNAKE-ODIXNEOGSA-N
MW365.86 g/mol
LogP3.01
Rot. Bonds7

About (2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid

(2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid (PubChem CID 90659630) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid
PubChem CID90659630
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Name(2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid
SMILESCC[C@H](CO)NCc1ccc(Cl)cc1.O=C(O)[C@H](O)c1ccccc1
InChIInChI=1S/C11H16ClNO.C8H8O3/c1-2-11(8-14)13-7-9-3-5-10(12)6-4-9;9-7(8(10)11)6-4-2-1-3-5-6/h3-6,11,13-14H,2,7-8H2,1H3;1-5,7,9H,(H,10,11)/t11-;7-/m11/s1
InChIKeyXPASIHGEGJNAKE-ODIXNEOGSA-N
XLogP3.01
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid (CID 90659630) is (2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid is CC[C@H](CO)NCc1ccc(Cl)cc1.O=C(O)[C@H](O)c1ccccc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid?
The InChIKey is XPASIHGEGJNAKE-ODIXNEOGSA-N. The full InChI is InChI=1S/C11H16ClNO.C8H8O3/c1-2-11(8-14)13-7-9-3-5-10(12)6-4-9;9-7(8(10)11)6-4-2-1-3-5-6/h3-6,11,13-14H,2,7-8H2,1H3;1-5,7,9H,(H,10,11)/t11-;7-/m11/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid?
(2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid has a molecular weight of 365.86 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methylamino]butan-1-ol;(2R)-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 90659630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).