(2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane

C19H40N2O — CID 169112365

IUPAC(2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane
SMILESC/C=C(\C=C(/C)[C@@H](C)NCC(C)C)OCC(C)N(C)C.CC
InChIInChI=1S/C17H34N2O.C2H6/c1-9-17(20-12-15(5)19(7)8)10-14(4)16(6)18-11-13(2)3;1-2/h9-10,13,15-16,18H,11-12H2,1-8H3;1-2H3/b14-10+,17-9+;/t15?,16-;/m1./s1
InChIKeyDGTCRIXMPXHSHZ-HTRGKKGDSA-N
MW312.54 g/mol
LogP4.46
Rot. Bonds9

About (2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane

(2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane (PubChem CID 169112365) has the molecular formula C19H40N2O and a molecular weight of 312.54 g/mol. Its IUPAC name is (2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane.

Molecular Properties

Compound Name(2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane
PubChem CID169112365
Molecular FormulaC19H40N2O
Molecular Weight312.54 g/mol
Exact Mass312.31
IUPAC Name(2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane
SMILESC/C=C(\C=C(/C)[C@@H](C)NCC(C)C)OCC(C)N(C)C.CC
InChIInChI=1S/C17H34N2O.C2H6/c1-9-17(20-12-15(5)19(7)8)10-14(4)16(6)18-11-13(2)3;1-2/h9-10,13,15-16,18H,11-12H2,1-8H3;1-2H3/b14-10+,17-9+;/t15?,16-;/m1./s1
InChIKeyDGTCRIXMPXHSHZ-HTRGKKGDSA-N
XLogP4.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine
CID 169112195
(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
CID 88931434
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-[2-[(2E,4E,6E)-5-ethenyl-8,8-dimethylnona-2,4,6-trien-3-yl]oxyethyl]-2-methylpropan-2-amine
CID 135174820
ethane;(3E,5E)-5-methoxy-N,3-dimethylocta-3,5,7-trien-2-amine;propan-1-amine
CID 143267183
6,7-Bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane
CID 145134002
6,7-bis[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-oxazepine;ethane
CID 145240099
(3Z,5Z,7Z)-2,3-dimethyl-7-[2-(methylamino)ethoxy]-5-propan-2-yldeca-3,5,7-trien-4-amine
CID 146318179
(2R)-N-ethyl-2-[(2E,4Z,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]oxypropan-1-amine
CID 166996413
N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine
CID 169114932
(3E,5Z)-N-[(Z)-1-[(3E,5Z,8E,10E)-dodeca-1,3,5,8,10-pentaen-4-yl]oxypent-3-en-2-yl]-4-methylhepta-1,3,5-trien-3-amine
CID 142024038

Frequently Asked Questions

What is the IUPAC name of (2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane?
The IUPAC name of (2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane (CID 169112365) is (2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane.
What is the SMILES notation for (2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane?
The canonical SMILES for (2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane is C/C=C(\C=C(/C)[C@@H](C)NCC(C)C)OCC(C)N(C)C.CC.
What is the InChIKey of (2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane?
The InChIKey is DGTCRIXMPXHSHZ-HTRGKKGDSA-N. The full InChI is InChI=1S/C17H34N2O.C2H6/c1-9-17(20-12-15(5)19(7)8)10-14(4)16(6)18-11-13(2)3;1-2/h9-10,13,15-16,18H,11-12H2,1-8H3;1-2H3/b14-10+,17-9+;/t15?,16-;/m1./s1.
What are the key properties of (2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane?
(2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane has a molecular weight of 312.54 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane is sourced from PubChem (CID 169112365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).