(2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol

C11H20N2O — CID 123741995

IUPAC(2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol
SMILESC=CC=C(C=C)[C@@H](O)[C@H](N)CN(C)C
InChIInChI=1S/C11H20N2O/c1-5-7-9(6-2)11(14)10(12)8-13(3)4/h5-7,10-11,14H,1-2,8,12H2,3-4H3/t10-,11-/m1/s1
InChIKeyGVLLMUCOQAWMGS-GHMZBOCLSA-N
MW196.29 g/mol
LogP0.53
Rot. Bonds6

About (2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol

(2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol (PubChem CID 123741995) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol
PubChem CID123741995
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol
SMILESC=CC=C(C=C)[C@@H](O)[C@H](N)CN(C)C
InChIInChI=1S/C11H20N2O/c1-5-7-9(6-2)11(14)10(12)8-13(3)4/h5-7,10-11,14H,1-2,8,12H2,3-4H3/t10-,11-/m1/s1
InChIKeyGVLLMUCOQAWMGS-GHMZBOCLSA-N
XLogP0.53
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-(dimethylamino)-3-ethenylhexa-3,5-dien-2-ol
CID 143837865
(2R,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 142221873
(2S,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 126549063
ethane;(3E)-3-ethenylhexa-3,5-diene-1,2-diol
CID 145139860
(3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine
CID 143109843
ethane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 142182204
(2S,3E)-3-ethenyl-N,2-dimethylhexa-3,5-dien-1-amine
CID 154678805
(2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol
CID 177168631
(E,2S,3S)-2-amino-4-ethenylhex-4-en-3-ol;ethene
CID 142354278
(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
CID 145439672
ethane;methane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 162518558
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-ol
CID 156838266

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol?
The IUPAC name of (2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol (CID 123741995) is (2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol.
What is the SMILES notation for (2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol?
The canonical SMILES for (2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol is C=CC=C(C=C)[C@@H](O)[C@H](N)CN(C)C.
What is the InChIKey of (2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol?
The InChIKey is GVLLMUCOQAWMGS-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H20N2O/c1-5-7-9(6-2)11(14)10(12)8-13(3)4/h5-7,10-11,14H,1-2,8,12H2,3-4H3/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol?
(2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol has a molecular weight of 196.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-amino-1-(dimethylamino)-4-ethenylhepta-4,6-dien-3-ol is sourced from PubChem (CID 123741995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).