3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol

C13H20ClNO — CID 171359179

IUPAC3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol
SMILESCC[C@H](C)N(CC)Cc1cc(O)ccc1Cl
InChIInChI=1S/C13H20ClNO/c1-4-10(3)15(5-2)9-11-8-12(16)6-7-13(11)14/h6-8,10,16H,4-5,9H2,1-3H3/t10-/m0/s1
InChIKeyNHKYLOBLDCZRDI-JTQLQIEISA-N
MW241.76 g/mol
LogP3.67
Rot. Bonds5

About 3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol

3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol (PubChem CID 171359179) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol
PubChem CID171359179
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol
SMILESCC[C@H](C)N(CC)Cc1cc(O)ccc1Cl
InChIInChI=1S/C13H20ClNO/c1-4-10(3)15(5-2)9-11-8-12(16)6-7-13(11)14/h6-8,10,16H,4-5,9H2,1-3H3/t10-/m0/s1
InChIKeyNHKYLOBLDCZRDI-JTQLQIEISA-N
XLogP3.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol?
The IUPAC name of 3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol (CID 171359179) is 3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol.
What is the SMILES notation for 3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol?
The canonical SMILES for 3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol is CC[C@H](C)N(CC)Cc1cc(O)ccc1Cl.
What is the InChIKey of 3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol?
The InChIKey is NHKYLOBLDCZRDI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-10(3)15(5-2)9-11-8-12(16)6-7-13(11)14/h6-8,10,16H,4-5,9H2,1-3H3/t10-/m0/s1.
What are the key properties of 3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol?
3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol has a molecular weight of 241.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-butan-2-yl]-ethylamino]methyl]-4-chlorophenol is sourced from PubChem (CID 171359179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).