1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol

C12H19ClN2O2 — CID 154089676

IUPAC1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(N)cc1Cl
InChIInChI=1S/C12H19ClN2O2/c1-8(2)15-6-10(16)7-17-12-4-3-9(14)5-11(12)13/h3-5,8,10,15-16H,6-7,14H2,1-2H3
InChIKeyXVELSAKCJZCYKF-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.66
Rot. Bonds6

About 1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol

1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 154089676) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID154089676
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(N)cc1Cl
InChIInChI=1S/C12H19ClN2O2/c1-8(2)15-6-10(16)7-17-12-4-3-9(14)5-11(12)13/h3-5,8,10,15-16H,6-7,14H2,1-2H3
InChIKeyXVELSAKCJZCYKF-UHFFFAOYSA-N
XLogP1.66
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(4-amino-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154192524
1-[5-amino-2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 125483290
1-[5-amino-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 165343405
3-chloro-N-ethyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853026
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(2,3-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13055703
3-chloro-N-cyclopropyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853127
2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid
CID 70494692
1-(2,4-dichlorophenoxy)-3-(4-methylpentan-2-ylamino)propan-2-ol
CID 60902173
1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol;ethanol
CID 70528605
1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride
CID 70531936

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol (CID 154089676) is 1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccc(N)cc1Cl.
What is the InChIKey of 1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is XVELSAKCJZCYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-8(2)15-6-10(16)7-17-12-4-3-9(14)5-11(12)13/h3-5,8,10,15-16H,6-7,14H2,1-2H3.
What are the key properties of 1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol?
1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 258.75 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 154089676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).