(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol

C11H15Cl2NO — CID 96500104

IUPAC(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
SMILESC[C@H](O)CCNCc1c(Cl)cccc1Cl
InChIInChI=1S/C11H15Cl2NO/c1-8(15)5-6-14-7-9-10(12)3-2-4-11(9)13/h2-4,8,14-15H,5-7H2,1H3/t8-/m0/s1
InChIKeyAAPOUHOEBVQGDL-QMMMGPOBSA-N
MW248.15 g/mol
LogP2.85
Rot. Bonds5

About (2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol

(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol (PubChem CID 96500104) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is (2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
PubChem CID96500104
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC Name(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
SMILESC[C@H](O)CCNCc1c(Cl)cccc1Cl
InChIInChI=1S/C11H15Cl2NO/c1-8(15)5-6-14-7-9-10(12)3-2-4-11(9)13/h2-4,8,14-15H,5-7H2,1H3/t8-/m0/s1
InChIKeyAAPOUHOEBVQGDL-QMMMGPOBSA-N
XLogP2.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
(2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol
CID 97358416
(2S)-4-[(2,6-difluorophenyl)methylamino]butan-2-ol
CID 96500088
6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
CID 65289912
1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294846
1-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-2-ol
CID 115630633
N-[2-[(2,6-dichlorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 28651326
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
4-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089888

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol?
The IUPAC name of (2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol (CID 96500104) is (2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol.
What is the SMILES notation for (2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol?
The canonical SMILES for (2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol is C[C@H](O)CCNCc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol?
The InChIKey is AAPOUHOEBVQGDL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15Cl2NO/c1-8(15)5-6-14-7-9-10(12)3-2-4-11(9)13/h2-4,8,14-15H,5-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol?
(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol has a molecular weight of 248.15 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol is sourced from PubChem (CID 96500104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).