(2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol

C13H20ClNO — CID 25263456

IUPAC(2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol
SMILESCC[C@H](C)[C@@H](CO)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO/c1-3-10(2)13(9-16)15-8-11-4-6-12(14)7-5-11/h4-7,10,13,15-16H,3,8-9H2,1-2H3/t10-,13+/m0/s1
InChIKeyIYTKIHLGDAXONX-GXFFZTMASA-N
MW241.76 g/mol
LogP2.84
Rot. Bonds6

About (2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol

(2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol (PubChem CID 25263456) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is (2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol.

Molecular Properties

Compound Name(2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol
PubChem CID25263456
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name(2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol
SMILESCC[C@H](C)[C@@H](CO)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO/c1-3-10(2)13(9-16)15-8-11-4-6-12(14)7-5-11/h4-7,10,13,15-16H,3,8-9H2,1-2H3/t10-,13+/m0/s1
InChIKeyIYTKIHLGDAXONX-GXFFZTMASA-N
XLogP2.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol?
The IUPAC name of (2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol (CID 25263456) is (2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol.
What is the SMILES notation for (2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol?
The canonical SMILES for (2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol is CC[C@H](C)[C@@H](CO)NCc1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol?
The InChIKey is IYTKIHLGDAXONX-GXFFZTMASA-N. The full InChI is InChI=1S/C13H20ClNO/c1-3-10(2)13(9-16)15-8-11-4-6-12(14)7-5-11/h4-7,10,13,15-16H,3,8-9H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of (2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol?
(2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol has a molecular weight of 241.76 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-chlorophenyl)methylamino]-3-methylpentan-1-ol is sourced from PubChem (CID 25263456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).