(1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane

C17H33N3 — CID 142187232

IUPAC(1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane
SMILESC=C/C=C(C)/C=C(\N)N1CCCC(CN(C)C)C1.CC
InChIInChI=1S/C15H27N3.C2H6/c1-5-7-13(2)10-15(16)18-9-6-8-14(12-18)11-17(3)4;1-2/h5,7,10,14H,1,6,8-9,11-12,16H2,2-4H3;1-2H3/b13-7+,15-10+;
InChIKeyJRZRZKKRWJTGOL-CMAJRGDMSA-N
MW279.47 g/mol
LogP3.22
Rot. Bonds5

About (1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane

(1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane (PubChem CID 142187232) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is (1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane.

Molecular Properties

Compound Name(1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane
PubChem CID142187232
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name(1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane
SMILESC=C/C=C(C)/C=C(\N)N1CCCC(CN(C)C)C1.CC
InChIInChI=1S/C15H27N3.C2H6/c1-5-7-13(2)10-15(16)18-9-6-8-14(12-18)11-17(3)4;1-2/h5,7,10,14H,1,6,8-9,11-12,16H2,2-4H3;1-2H3/b13-7+,15-10+;
InChIKeyJRZRZKKRWJTGOL-CMAJRGDMSA-N
XLogP3.22
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E)-3-methyl-1-(4-methylpiperidin-1-yl)buta-1,3-dien-1-amine
CID 144921620
(1E,3Z,5Z)-1-(4-propan-2-ylpiperidin-1-yl)hepta-1,3,5-trien-1-amine
CID 167069355
(1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine
CID 142187233

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane?
The IUPAC name of (1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane (CID 142187232) is (1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane.
What is the SMILES notation for (1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane?
The canonical SMILES for (1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane is C=C/C=C(C)/C=C(\N)N1CCCC(CN(C)C)C1.CC.
What is the InChIKey of (1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane?
The InChIKey is JRZRZKKRWJTGOL-CMAJRGDMSA-N. The full InChI is InChI=1S/C15H27N3.C2H6/c1-5-7-13(2)10-15(16)18-9-6-8-14(12-18)11-17(3)4;1-2/h5,7,10,14H,1,6,8-9,11-12,16H2,2-4H3;1-2H3/b13-7+,15-10+;.
What are the key properties of (1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane?
(1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane has a molecular weight of 279.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-[3-[(dimethylamino)methyl]piperidin-1-yl]-3-methylhexa-1,3,5-trien-1-amine;ethane is sourced from PubChem (CID 142187232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).