[3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine

C14H22ClNO2 — CID 60635656

IUPAC1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
SMILESCC1=C(C=CC(=C1)OCC(CNCC(C)C)O)Cl
InChIInChI=1S/C14H22ClNO2/c1-10(2)7-16-8-12(17)9-18-13-4-5-14(15)11(3)6-13/h4-6,10,12,16-17H,7-9H2,1-3H3
InChIKeySOKWZKCIOBEATB-UHFFFAOYSA-N
MW271.78 g/mol
LogP3.20
Rot. Bonds7

About [3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine

[3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine (PubChem CID 60635656) has the molecular formula C14H22ClNO2 and a molecular weight of 271.78 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name[3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine
PubChem CID60635656
Molecular FormulaC14H22ClNO2
Molecular Weight271.78 g/mol
Exact Mass271.13
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
SMILESCC1=C(C=CC(=C1)OCC(CNCC(C)C)O)Cl
InChIInChI=1S/C14H22ClNO2/c1-10(2)7-16-8-12(17)9-18-13-4-5-14(15)11(3)6-13/h4-6,10,12,16-17H,7-9H2,1-3H3
InChIKeySOKWZKCIOBEATB-UHFFFAOYSA-N
XLogP3.20
TPSA41.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity226

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.78
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine?
The IUPAC name of [3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine (CID 60635656) is 1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for [3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine?
The canonical SMILES for [3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine is CC1=C(C=CC(=C1)OCC(CNCC(C)C)O)Cl.
What is the InChIKey of [3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine?
The InChIKey is SOKWZKCIOBEATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-10(2)7-16-8-12(17)9-18-13-4-5-14(15)11(3)6-13/h4-6,10,12,16-17H,7-9H2,1-3H3.
What are the key properties of [3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine?
[3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine has a molecular weight of 271.78 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-Chloro-3-methylphenoxy)-2-hydroxypropyl](2-methylpropyl)amine is sourced from PubChem (CID 60635656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).