ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine

C18H34N2 — CID 142067831

IUPACethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine
SMILESC=C/C(=C\C=C(C)C)CNCC1CCCN(C)C1.CC
InChIInChI=1S/C16H28N2.C2H6/c1-5-15(9-8-14(2)3)11-17-12-16-7-6-10-18(4)13-16;1-2/h5,8-9,16-17H,1,6-7,10-13H2,2-4H3;1-2H3/b15-9+;
InChIKeyPIMNLIOIYZKFPE-NSPIFIKESA-N
MW278.48 g/mol
LogP4.02
Rot. Bonds6

About ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine

ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine (PubChem CID 142067831) has the molecular formula C18H34N2 and a molecular weight of 278.48 g/mol. Its IUPAC name is ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine.

Molecular Properties

Compound Nameethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine
PubChem CID142067831
Molecular FormulaC18H34N2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC Nameethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine
SMILESC=C/C(=C\C=C(C)C)CNCC1CCCN(C)C1.CC
InChIInChI=1S/C16H28N2.C2H6/c1-5-15(9-8-14(2)3)11-17-12-16-7-6-10-18(4)13-16;1-2/h5,8-9,16-17H,1,6-7,10-13H2,2-4H3;1-2H3/b15-9+;
InChIKeyPIMNLIOIYZKFPE-NSPIFIKESA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine?
The IUPAC name of ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine (CID 142067831) is ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine.
What is the SMILES notation for ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine?
The canonical SMILES for ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine is C=C/C(=C\C=C(C)C)CNCC1CCCN(C)C1.CC.
What is the InChIKey of ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine?
The InChIKey is PIMNLIOIYZKFPE-NSPIFIKESA-N. The full InChI is InChI=1S/C16H28N2.C2H6/c1-5-15(9-8-14(2)3)11-17-12-16-7-6-10-18(4)13-16;1-2/h5,8-9,16-17H,1,6-7,10-13H2,2-4H3;1-2H3/b15-9+;.
What are the key properties of ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine?
ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine has a molecular weight of 278.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 142067831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).