N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane

C14H23N — CID 142049812

IUPACN-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane
SMILESC=C/C=C/NC(C=C)=CC(C)C=C.CC
InChIInChI=1S/C12H17N.C2H6/c1-5-8-9-13-12(7-3)10-11(4)6-2;1-2/h5-11,13H,1-3H2,4H3;1-2H3/b9-8+,12-10?;
InChIKeySENIQIPMFVIYDV-IVFXIYIYSA-N
MW205.34 g/mol
LogP4.19
Rot. Bonds6

About N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane

N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane (PubChem CID 142049812) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane
PubChem CID142049812
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC NameN-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane
SMILESC=C/C=C/NC(C=C)=CC(C)C=C.CC
InChIInChI=1S/C12H17N.C2H6/c1-5-8-9-13-12(7-3)10-11(4)6-2;1-2/h5-11,13H,1-3H2,4H3;1-2H3/b9-8+,12-10?;
InChIKeySENIQIPMFVIYDV-IVFXIYIYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide
CID 89223729
ethane;3-methylpenta-1,4-diene
CID 144868161
(3E)-5-methylhepta-1,3,6-triene
CID 5367027
N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)
CID 88842550
ethane;(3Z)-hexa-1,3,5-triene;4-methyl-3-methylidenepent-1-ene
CID 145476448
[(1Z)-buta-1,3-dienyl]urea
CID 89155794
(E)-N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]prop-1-ene-1,3-diamine
CID 167384299
5-ethyl-3,6-dimethylhepta-1,4-diene
CID 123520115
1-N-[(1Z)-buta-1,3-dienyl]propane-1,2-diamine
CID 167296665
(3E,5Z)-N-but-3-en-2-ylhepta-1,3,5-trien-3-amine
CID 126490180
(Z)-N-[(1E)-buta-1,3-dienyl]-N'-methyl-5-(methylamino)hex-2-enimidamide
CID 129302968
9-methylundeca-1,3,7,10-tetraene
CID 154197788

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane (CID 142049812) is N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane is C=C/C=C/NC(C=C)=CC(C)C=C.CC.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane?
The InChIKey is SENIQIPMFVIYDV-IVFXIYIYSA-N. The full InChI is InChI=1S/C12H17N.C2H6/c1-5-8-9-13-12(7-3)10-11(4)6-2;1-2/h5-11,13H,1-3H2,4H3;1-2H3/b9-8+,12-10?;.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane?
N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane has a molecular weight of 205.34 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]-5-methylhepta-1,3,6-trien-3-amine;ethane is sourced from PubChem (CID 142049812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).