3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol

C11H16ClNO2 — CID 96958757

IUPAC3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
SMILESC[C@@H](O)CCNCc1c(O)cccc1Cl
InChIInChI=1S/C11H16ClNO2/c1-8(14)5-6-13-7-9-10(12)3-2-4-11(9)15/h2-4,8,13-15H,5-7H2,1H3/t8-/m1/s1
InChIKeyBLEZNUCEFHSQSP-MRVPVSSYSA-N
MW229.71 g/mol
LogP1.91
Rot. Bonds5

About 3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol

3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol (PubChem CID 96958757) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
PubChem CID96958757
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
SMILESC[C@@H](O)CCNCc1c(O)cccc1Cl
InChIInChI=1S/C11H16ClNO2/c1-8(14)5-6-13-7-9-10(12)3-2-4-11(9)15/h2-4,8,13-15H,5-7H2,1H3/t8-/m1/s1
InChIKeyBLEZNUCEFHSQSP-MRVPVSSYSA-N
XLogP1.91
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
CID 96500104
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
CID 78959538
(2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol
CID 97358416
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
(2S)-4-[(2,6-difluorophenyl)methylamino]butan-2-ol
CID 96500088
3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632524
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol
CID 115866682
3-chloro-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenol
CID 103731573
6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
CID 65289912

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol (CID 96958757) is 3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol is C[C@@H](O)CCNCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol?
The InChIKey is BLEZNUCEFHSQSP-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-8(14)5-6-13-7-9-10(12)3-2-4-11(9)15/h2-4,8,13-15H,5-7H2,1H3/t8-/m1/s1.
What are the key properties of 3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol?
3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol has a molecular weight of 229.71 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol is sourced from PubChem (CID 96958757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).