4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol

C12H18ClNO2 — CID 3045414

IUPAC4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol
SMILESCC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3/t11-/m0/s1
InChIKeyLIXBJWRFCNRAPA-NSHDSACASA-N
MW243.73 g/mol
LogP2.47
Rot. Bonds3

About 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol

4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol (PubChem CID 3045414) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol.

Molecular Properties

Compound Name4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol
PubChem CID3045414
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol
SMILESCC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3/t11-/m0/s1
InChIKeyLIXBJWRFCNRAPA-NSHDSACASA-N
XLogP2.47
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol?
The IUPAC name of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol (CID 3045414) is 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol.
What is the SMILES notation for 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol?
The canonical SMILES for 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol is CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl.
What is the InChIKey of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol?
The InChIKey is LIXBJWRFCNRAPA-NSHDSACASA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3/t11-/m0/s1.
What are the key properties of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol?
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol has a molecular weight of 243.73 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol is sourced from PubChem (CID 3045414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).