(1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol

C11H19NO — CID 137495761

IUPAC(1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol
SMILESCCC1=CC=CC([C@H](N)[C@H](C)O)C1
InChIInChI=1S/C11H19NO/c1-3-9-5-4-6-10(7-9)11(12)8(2)13/h4-6,8,10-11,13H,3,7,12H2,1-2H3/t8-,10?,11+/m0/s1
InChIKeyJZNHDCCREBCTRC-UMYMBVSISA-N
MW181.28 g/mol
LogP1.61
Rot. Bonds3

About (1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol

(1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol (PubChem CID 137495761) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol
PubChem CID137495761
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol
SMILESCCC1=CC=CC([C@H](N)[C@H](C)O)C1
InChIInChI=1S/C11H19NO/c1-3-9-5-4-6-10(7-9)11(12)8(2)13/h4-6,8,10-11,13H,3,7,12H2,1-2H3/t8-,10?,11+/m0/s1
InChIKeyJZNHDCCREBCTRC-UMYMBVSISA-N
XLogP1.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol?
The IUPAC name of (1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol (CID 137495761) is (1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol.
What is the SMILES notation for (1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol?
The canonical SMILES for (1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol is CCC1=CC=CC([C@H](N)[C@H](C)O)C1.
What is the InChIKey of (1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol?
The InChIKey is JZNHDCCREBCTRC-UMYMBVSISA-N. The full InChI is InChI=1S/C11H19NO/c1-3-9-5-4-6-10(7-9)11(12)8(2)13/h4-6,8,10-11,13H,3,7,12H2,1-2H3/t8-,10?,11+/m0/s1.
What are the key properties of (1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol?
(1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol has a molecular weight of 181.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol is sourced from PubChem (CID 137495761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).