(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine

C12H19NO — CID 145041866

IUPAC(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine
SMILESC=C/C=C(\C=C)[C@@H](COC)NC(=C)C
InChIInChI=1S/C12H19NO/c1-6-8-11(7-2)12(9-14-5)13-10(3)4/h6-8,12-13H,1-3,9H2,4-5H3/b11-8+/t12-/m1/s1
InChIKeyMOSWBOQEKXZJBL-JATZPVMKSA-N
MW193.29 g/mol
LogP2.42
Rot. Bonds7

About (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine

(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine (PubChem CID 145041866) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine.

Molecular Properties

Compound Name(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine
PubChem CID145041866
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine
SMILESC=C/C=C(\C=C)[C@@H](COC)NC(=C)C
InChIInChI=1S/C12H19NO/c1-6-8-11(7-2)12(9-14-5)13-10(3)4/h6-8,12-13H,1-3,9H2,4-5H3/b11-8+/t12-/m1/s1
InChIKeyMOSWBOQEKXZJBL-JATZPVMKSA-N
XLogP2.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine
CID 144147423
(2E,3Z)-2-ethylidene-N-[(2R)-1-methoxypropan-2-yl]-5-methylhexa-3,5-dien-1-amine
CID 88268271
(3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine
CID 88899433
(E,2Z)-1-N-(2-methoxyethyl)-2-prop-2-enylidenepent-3-ene-1,3-diamine
CID 88905153
4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine
CID 89153815
N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine
CID 89377011
(3E,5Z,7E)-8-methoxy-N-(2-methoxyethyl)-4,6-dimethylnona-1,3,5,7-tetraen-5-amine
CID 118146496
(3Z)-N-(1-methoxypropan-2-yl)-2,2-dimethylhexa-3,5-dien-3-amine
CID 135181449
(3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine
CID 135181463
(2E,4Z)-N-(2-methoxyethyl)-6-methylhepta-2,4-dien-2-amine
CID 138549895
(3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine
CID 138703319
N-(2-methoxyethyl)-4-methylcyclohexa-1,5-dien-1-amine
CID 138709651

Frequently Asked Questions

What is the IUPAC name of (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine?
The IUPAC name of (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine (CID 145041866) is (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine.
What is the SMILES notation for (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine?
The canonical SMILES for (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine is C=C/C=C(\C=C)[C@@H](COC)NC(=C)C.
What is the InChIKey of (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine?
The InChIKey is MOSWBOQEKXZJBL-JATZPVMKSA-N. The full InChI is InChI=1S/C12H19NO/c1-6-8-11(7-2)12(9-14-5)13-10(3)4/h6-8,12-13H,1-3,9H2,4-5H3/b11-8+/t12-/m1/s1.
What are the key properties of (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine?
(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine has a molecular weight of 193.29 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine is sourced from PubChem (CID 145041866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).