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

C13H21NO2 — CID 51675528

IUPAC(2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol
SMILESCC(C)Oc1ccccc1CNC[C@H](C)O
InChIInChI=1S/C13H21NO2/c1-10(2)16-13-7-5-4-6-12(13)9-14-8-11(3)15/h4-7,10-11,14-15H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyWCROPSSLNMYRKP-NSHDSACASA-N
MW223.32 g/mol
LogP1.94
Rot. Bonds6

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

(2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol (PubChem CID 51675528) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol
PubChem CID51675528
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol
SMILESCC(C)Oc1ccccc1CNC[C@H](C)O
InChIInChI=1S/C13H21NO2/c1-10(2)16-13-7-5-4-6-12(13)9-14-8-11(3)15/h4-7,10-11,14-15H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyWCROPSSLNMYRKP-NSHDSACASA-N
XLogP1.94
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[[2-(difluoromethoxy)phenyl]methylamino]propan-2-ol
CID 93033134
2-phenyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43221119
2-methyl-N-[(2-propan-2-yloxyphenyl)methyl]prop-2-en-1-amine
CID 114615444
(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996904
N-[(2-propan-2-yloxyphenyl)methyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 112727650
(2R)-1-[(2-propan-2-yloxynaphthalen-1-yl)methylamino]propan-2-ol
CID 51996892
N-(2-methylpropyl)-2-[(2-propan-2-yloxyphenyl)methylamino]acetamide
CID 115621831
3-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 115733033
1-[(2-heptoxyphenyl)methylamino]propan-2-ol
CID 54849266
1-(4-methylcyclohexyl)-N-[(2-propan-2-yloxyphenyl)methyl]methanamine
CID 63462925
2-methyl-5-[(2-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 103859618
2-[2-[(2-hydroxypropylamino)methyl]phenoxy]-N-methylacetamide
CID 47397786

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol (CID 51675528) is (2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol is CC(C)Oc1ccccc1CNC[C@H](C)O.
What is the InChIKey of (2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The InChIKey is WCROPSSLNMYRKP-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(2)16-13-7-5-4-6-12(13)9-14-8-11(3)15/h4-7,10-11,14-15H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol?
(2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol has a molecular weight of 223.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 51675528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).