(2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine

C13H21NO — CID 130374195

IUPAC(2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine
SMILESC=CC=C=C/C=C(\C)COC[C@H](C)NC
InChIInChI=1S/C13H21NO/c1-5-6-7-8-9-12(2)10-15-11-13(3)14-4/h5-6,8-9,13-14H,1,10-11H2,2-4H3/b12-9+/t7?,13-/m0/s1
InChIKeyJYQAFKHATBUYOA-CNXKAJEDSA-N
MW207.32 g/mol
LogP2.45
Rot. Bonds7

About (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine

(2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine (PubChem CID 130374195) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine
PubChem CID130374195
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine
SMILESC=CC=C=C/C=C(\C)COC[C@H](C)NC
InChIInChI=1S/C13H21NO/c1-5-6-7-8-9-12(2)10-15-11-13(3)14-4/h5-6,8-9,13-14H,1,10-11H2,2-4H3/b12-9+/t7?,13-/m0/s1
InChIKeyJYQAFKHATBUYOA-CNXKAJEDSA-N
XLogP2.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-(3-methylbut-2-enoxy)ethanamine
CID 58684011
1-(3-Methylbut-2-enoxy)propan-2-amine
CID 58684912
2-but-2-enoxy-N-ethylethanamine
CID 76940140
N-[2-[(Z)-4-(2,2-dimethylpropoxy)but-2-enoxy]ethyl]-2-methylpropan-2-amine
CID 126654288
2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine
CID 134351983
N-[2-[(Z)-4-ethoxybut-2-enoxy]ethyl]-2-methylpropan-2-amine
CID 139356789
1-[(2E)-2-ethenylpenta-2,4-dienoxy]propan-2-amine
CID 141848142
2-[(Z)-4-ethoxybut-2-enoxy]ethyl-methylazanium
CID 142389948
2-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-N-methylethanamine
CID 142607570
N-methyl-2-[(3E)-penta-1,3-dien-2-yl]oxyethanamine
CID 144091269
N-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]propan-2-amine
CID 145358744
ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine
CID 145401691

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine?
The IUPAC name of (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine (CID 130374195) is (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine.
What is the SMILES notation for (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine?
The canonical SMILES for (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine is C=CC=C=C/C=C(\C)COC[C@H](C)NC.
What is the InChIKey of (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine?
The InChIKey is JYQAFKHATBUYOA-CNXKAJEDSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-6-7-8-9-12(2)10-15-11-13(3)14-4/h5-6,8-9,13-14H,1,10-11H2,2-4H3/b12-9+/t7?,13-/m0/s1.
What are the key properties of (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine?
(2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine has a molecular weight of 207.32 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-1-[(2E)-2-methylocta-2,4,5,7-tetraenoxy]propan-2-amine is sourced from PubChem (CID 130374195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).