3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol

C12H18ClNO2 — CID 78960257

IUPAC3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol
SMILESCCOCC(C)NCc1c(O)cccc1Cl
InChIInChI=1S/C12H18ClNO2/c1-3-16-8-9(2)14-7-10-11(13)5-4-6-12(10)15/h4-6,9,14-15H,3,7-8H2,1-2H3
InChIKeyLQRFMGQFBTUVEC-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.56
Rot. Bonds6

About 3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol

3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol (PubChem CID 78960257) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol
PubChem CID78960257
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol
SMILESCCOCC(C)NCc1c(O)cccc1Cl
InChIInChI=1S/C12H18ClNO2/c1-3-16-8-9(2)14-7-10-11(13)5-4-6-12(10)15/h4-6,9,14-15H,3,7-8H2,1-2H3
InChIKeyLQRFMGQFBTUVEC-UHFFFAOYSA-N
XLogP2.56
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.56
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-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol
CID 96951594
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol
CID 113276514
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
CID 130678450
3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
CID 113276532
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
N-[(2-chloro-6-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 104815643
2-chloro-6-[[(1-ethoxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 103275864
3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959248
3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227360

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol (CID 78960257) is 3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol is CCOCC(C)NCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol?
The InChIKey is LQRFMGQFBTUVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-3-16-8-9(2)14-7-10-11(13)5-4-6-12(10)15/h4-6,9,14-15H,3,7-8H2,1-2H3.
What are the key properties of 3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol?
3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol has a molecular weight of 243.73 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol is sourced from PubChem (CID 78960257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).