(2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine

C16H29NO — CID 166996413

IUPAC(2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine
SMILESC/C=C\C(=C/C(=C\C)O[C@H](C)CNCC)C(C)C
InChIInChI=1S/C16H29NO/c1-7-10-15(13(4)5)11-16(8-2)18-14(6)12-17-9-3/h7-8,10-11,13-14,17H,9,12H2,1-6H3/b10-7-,15-11+,16-8+/t14-/m1/s1
InChIKeyYHXDGCYCCCKLEH-WKXGJDKRSA-N
MW251.41 g/mol
LogP4.06
Rot. Bonds8

About (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine

(2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine (PubChem CID 166996413) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine.

Molecular Properties

Compound Name(2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine
PubChem CID166996413
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine
SMILESC/C=C\C(=C/C(=C\C)O[C@H](C)CNCC)C(C)C
InChIInChI=1S/C16H29NO/c1-7-10-15(13(4)5)11-16(8-2)18-14(6)12-17-9-3/h7-8,10-11,13-14,17H,9,12H2,1-6H3/b10-7-,15-11+,16-8+/t14-/m1/s1
InChIKeyYHXDGCYCCCKLEH-WKXGJDKRSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[(1E,3E,5E,7E)-1-fluoro-9-methylideneundeca-1,3,5,7-tetraen-4-yl]oxy-N-methylpropan-1-amine
CID 156867916
(E)-but-2-ene;3-(2,6-dimethylbenzene-4-id-1-yl)oxy-N,2-dimethylbutan-2-amine;yttrium
CID 59952628
(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
CID 88931434
2-[1-(2-methoxycyclohexa-1,5-dien-1-yl)ethoxy]-N-methylethanamine
CID 89688709
3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
CID 123211623
10-Methyl-2-oxa-5-azabicyclo[5.5.0]dodeca-1(7),8,11-triene
CID 123414166
N-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)oxyethanamine
CID 123439096
2-Hexa-1,3,5-trien-3-yl-6-methylmorpholine
CID 123662227
N-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanamine
CID 123770200
N-[2-[(2E,4E,6E)-5-ethenyl-8,8-dimethylnona-2,4,6-trien-3-yl]oxyethyl]-2-methylpropan-2-amine
CID 135174820
2-(4-ethylcyclohepta-2,4,6-trien-1-yl)oxy-N-methylethanamine
CID 142068009
ethane;(4E)-4-ethenyl-3-ethoxy-N-ethylhepta-4,6-dien-2-amine
CID 142183657

Frequently Asked Questions

What is the IUPAC name of (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine?
The IUPAC name of (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine (CID 166996413) is (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine.
What is the SMILES notation for (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine?
The canonical SMILES for (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine is C/C=C\C(=C/C(=C\C)O[C@H](C)CNCC)C(C)C.
What is the InChIKey of (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine?
The InChIKey is YHXDGCYCCCKLEH-WKXGJDKRSA-N. The full InChI is InChI=1S/C16H29NO/c1-7-10-15(13(4)5)11-16(8-2)18-14(6)12-17-9-3/h7-8,10-11,13-14,17H,9,12H2,1-6H3/b10-7-,15-11+,16-8+/t14-/m1/s1.
What are the key properties of (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine?
(2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine has a molecular weight of 251.41 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine is sourced from PubChem (CID 166996413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).