(4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine

C21H27N — CID 145472991

IUPAC(4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine
SMILESC=C/C(C)=C\C(C#CCN(C)[C@H](C)Cc1ccccc1)=C/C
InChIInChI=1S/C21H27N/c1-6-18(3)16-20(7-2)14-11-15-22(5)19(4)17-21-12-9-8-10-13-21/h6-10,12-13,16,19H,1,15,17H2,2-5H3/b18-16-,20-7-/t19-/m1/s1
InChIKeyRCODGLISMKKTIF-NECSYFCASA-N
MW293.45 g/mol
LogP4.63
Rot. Bonds6

About (4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine

(4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine (PubChem CID 145472991) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is (4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine.

Molecular Properties

Compound Name(4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine
PubChem CID145472991
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name(4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine
SMILESC=C/C(C)=C\C(C#CCN(C)[C@H](C)Cc1ccccc1)=C/C
InChIInChI=1S/C21H27N/c1-6-18(3)16-20(7-2)14-11-15-22(5)19(4)17-21-12-9-8-10-13-21/h6-10,12-13,16,19H,1,15,17H2,2-5H3/b18-16-,20-7-/t19-/m1/s1
InChIKeyRCODGLISMKKTIF-NECSYFCASA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4E,5Z)-N-benzyl-4-ethylidene-N,6-dimethylocta-5,7-dien-2-yn-1-amine
CID 145472908
ethane;[(5E,6Z)-5-ethylidene-7-methylnona-6,8-dien-3-ynyl]benzene
CID 145472806
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
N-benzyl-N-methyl-1-phenylpropan-2-amine
CID 2341
(2R)-N-bromo-N-methyl-1-phenylpropan-2-amine
CID 87517815
[1-hydroxy-2-[methyl(1-phenylpropan-2-yl)amino]ethyl] acetate
CID 3028283
(2R)-N,N-dimethyl-1-phenylpent-4-en-2-amine
CID 129395248
(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine
CID 76961163
(2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine
CID 76969725
bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride
CID 159530490
N,N-dimethyl-1-phenylpropan-2-amine;iodomethane
CID 23619188

Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine?
The IUPAC name of (4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine (CID 145472991) is (4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine.
What is the SMILES notation for (4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine?
The canonical SMILES for (4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine is C=C/C(C)=C\C(C#CCN(C)[C@H](C)Cc1ccccc1)=C/C.
What is the InChIKey of (4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine?
The InChIKey is RCODGLISMKKTIF-NECSYFCASA-N. The full InChI is InChI=1S/C21H27N/c1-6-18(3)16-20(7-2)14-11-15-22(5)19(4)17-21-12-9-8-10-13-21/h6-10,12-13,16,19H,1,15,17H2,2-5H3/b18-16-,20-7-/t19-/m1/s1.
What are the key properties of (4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine?
(4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine has a molecular weight of 293.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-4-ethylidene-N,6-dimethyl-N-[(2R)-1-phenylpropan-2-yl]octa-5,7-dien-2-yn-1-amine is sourced from PubChem (CID 145472991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).