(2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine

C12H21NO2 — CID 101406327

IUPAC(2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine
SMILESCOC1=CCC(C[C@H](OC)[C@H](C)N)=CC1
InChIInChI=1S/C12H21NO2/c1-9(13)12(15-3)8-10-4-6-11(14-2)7-5-10/h4,7,9,12H,5-6,8,13H2,1-3H3/t9-,12-/m0/s1
InChIKeyWMWDFRSRAYTNSC-CABZTGNLSA-N
MW211.30 g/mol
LogP1.99
Rot. Bonds5

About (2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine

(2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine (PubChem CID 101406327) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine.

Molecular Properties

Compound Name(2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine
PubChem CID101406327
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine
SMILESCOC1=CCC(C[C@H](OC)[C@H](C)N)=CC1
InChIInChI=1S/C12H21NO2/c1-9(13)12(15-3)8-10-4-6-11(14-2)7-5-10/h4,7,9,12H,5-6,8,13H2,1-3H3/t9-,12-/m0/s1
InChIKeyWMWDFRSRAYTNSC-CABZTGNLSA-N
XLogP1.99
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine?
The IUPAC name of (2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine (CID 101406327) is (2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine.
What is the SMILES notation for (2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine?
The canonical SMILES for (2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine is COC1=CCC(C[C@H](OC)[C@H](C)N)=CC1.
What is the InChIKey of (2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine?
The InChIKey is WMWDFRSRAYTNSC-CABZTGNLSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(13)12(15-3)8-10-4-6-11(14-2)7-5-10/h4,7,9,12H,5-6,8,13H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine?
(2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine has a molecular weight of 211.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methoxy-4-(4-methoxycyclohexa-1,4-dien-1-yl)butan-2-amine is sourced from PubChem (CID 101406327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).