(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol

C13H20ClNO2 — CID 51996926

IUPAC(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
SMILESCC(C)Oc1ccc(CNC[C@H](C)O)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-9(2)17-13-5-4-11(6-12(13)14)8-15-7-10(3)16/h4-6,9-10,15-16H,7-8H2,1-3H3/t10-/m0/s1
InChIKeyNETVUWWTZCBYCG-JTQLQIEISA-N
MW257.76 g/mol
LogP2.60
Rot. Bonds6

About (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol

(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol (PubChem CID 51996926) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
PubChem CID51996926
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
SMILESCC(C)Oc1ccc(CNC[C@H](C)O)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-9(2)17-13-5-4-11(6-12(13)14)8-15-7-10(3)16/h4-6,9-10,15-16H,7-8H2,1-3H3/t10-/m0/s1
InChIKeyNETVUWWTZCBYCG-JTQLQIEISA-N
XLogP2.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol with MolForge

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Related Compounds

1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 43391975
1-[(3,4-dichlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17293833
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 4719391
(2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 51990395
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 63058381
(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29188023
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol
CID 65021347
2-[(3-chloro-4-methoxyphenyl)methylamino]-1-cyclopropylethanol
CID 65021909
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
CID 64667928
(2S)-1-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997084
(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996904

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol (CID 51996926) is (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol is CC(C)Oc1ccc(CNC[C@H](C)O)cc1Cl.
What is the InChIKey of (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The InChIKey is NETVUWWTZCBYCG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-9(2)17-13-5-4-11(6-12(13)14)8-15-7-10(3)16/h4-6,9-10,15-16H,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol?
(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol has a molecular weight of 257.76 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 51996926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).