(2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol

C15H27NO2 — CID 130373208

IUPAC(2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol
SMILESCCC(CC)COC1=CC=CC(C[C@@H](O)CN)C1
InChIInChI=1S/C15H27NO2/c1-3-12(4-2)11-18-15-7-5-6-13(9-15)8-14(17)10-16/h5-7,12-14,17H,3-4,8-11,16H2,1-2H3/t13?,14-/m1/s1
InChIKeyPJKJNDNZJYKFOH-ARLHGKGLSA-N
MW253.39 g/mol
LogP2.61
Rot. Bonds8

About (2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol

(2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol (PubChem CID 130373208) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol
PubChem CID130373208
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol
SMILESCCC(CC)COC1=CC=CC(C[C@@H](O)CN)C1
InChIInChI=1S/C15H27NO2/c1-3-12(4-2)11-18-15-7-5-6-13(9-15)8-14(17)10-16/h5-7,12-14,17H,3-4,8-11,16H2,1-2H3/t13?,14-/m1/s1
InChIKeyPJKJNDNZJYKFOH-ARLHGKGLSA-N
XLogP2.61
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol (CID 130373208) is (2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol is CCC(CC)COC1=CC=CC(C[C@@H](O)CN)C1.
What is the InChIKey of (2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol?
The InChIKey is PJKJNDNZJYKFOH-ARLHGKGLSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-12(4-2)11-18-15-7-5-6-13(9-15)8-14(17)10-16/h5-7,12-14,17H,3-4,8-11,16H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of (2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol?
(2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol has a molecular weight of 253.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-amino-3-[5-(2-ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-2-ol is sourced from PubChem (CID 130373208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).