3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol

C11H16ClNO2 — CID 96951594

IUPAC3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol
SMILESCOC[C@H](C)NCc1c(O)cccc1Cl
InChIInChI=1S/C11H16ClNO2/c1-8(7-15-2)13-6-9-10(12)4-3-5-11(9)14/h3-5,8,13-14H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyOUPNIQPMDLKMRG-QMMMGPOBSA-N
MW229.71 g/mol
LogP2.17
Rot. Bonds5

About 3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol

3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol (PubChem CID 96951594) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol
PubChem CID96951594
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol
SMILESCOC[C@H](C)NCc1c(O)cccc1Cl
InChIInChI=1S/C11H16ClNO2/c1-8(7-15-2)13-6-9-10(12)4-3-5-11(9)14/h3-5,8,13-14H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyOUPNIQPMDLKMRG-QMMMGPOBSA-N
XLogP2.17
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol
CID 78960257
N-[(2-chloro-6-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 104815643
3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol
CID 113276514
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
(2S)-N-[(2,6-difluorophenyl)methyl]-1-methoxypropan-2-amine
CID 777013
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
CID 130678450
1-chloro-N-[(2,6-dichlorophenyl)methyl]propan-2-amine
CID 65025739
3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 78959543
2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 78959323
3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 78959997
3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
CID 113276532

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol (CID 96951594) is 3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol is COC[C@H](C)NCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol?
The InChIKey is OUPNIQPMDLKMRG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-8(7-15-2)13-6-9-10(12)4-3-5-11(9)14/h3-5,8,13-14H,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol?
3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol has a molecular weight of 229.71 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol is sourced from PubChem (CID 96951594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).