(3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane

C11H20BrN — CID 144534702

IUPAC(3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane
SMILESC=C(Br)/C=C(\C(=C)C)N(C)C.CC
InChIInChI=1S/C9H14BrN.C2H6/c1-7(2)9(11(4)5)6-8(3)10;1-2/h6H,1,3H2,2,4-5H3;1-2H3/b9-6+;
InChIKeyLTEAPFOCYVSTMT-MLBSPLJJSA-N
MW246.19 g/mol
LogP3.94
Rot. Bonds3

About (3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane

(3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane (PubChem CID 144534702) has the molecular formula C11H20BrN and a molecular weight of 246.19 g/mol. Its IUPAC name is (3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane.

Molecular Properties

Compound Name(3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane
PubChem CID144534702
Molecular FormulaC11H20BrN
Molecular Weight246.19 g/mol
Exact Mass245.08
IUPAC Name(3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane
SMILESC=C(Br)/C=C(\C(=C)C)N(C)C.CC
InChIInChI=1S/C9H14BrN.C2H6/c1-7(2)9(11(4)5)6-8(3)10;1-2/h6H,1,3H2,2,4-5H3;1-2H3/b9-6+;
InChIKeyLTEAPFOCYVSTMT-MLBSPLJJSA-N
XLogP3.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N,5-trimethylhepta-2,4-dien-3-amine
CID 85848590
(2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole
CID 88866359
(4Z)-N,N,2,4,6-pentamethylhepta-2,4,6-trien-3-amine
CID 88885337
(2E,3Z)-2-ethylidene-1,5-dimethyl-3-propylidenepyrrole
CID 89003616
N,N-dimethyl-4-prop-1-en-2-ylhexa-2,4-dien-3-amine
CID 90918921
N,N,5-trimethylhepta-2,4-dien-2-amine
CID 91421813
N,N,2,6-tetramethylhepta-2,4-dien-4-amine
CID 123279430
N,N-dimethyl-3-methylidenehepta-1,4,6-trien-2-amine
CID 123382379
(3E)-N,N,3,4,5-pentamethylhexa-1,3,5-trien-2-amine
CID 126480910
(3Z,5E)-N,N,5,6-tetramethylocta-3,5-dien-4-amine
CID 129112357
(E)-N,2-dimethyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]pent-2-en-1-amine
CID 130242928
(2E)-N,N,4,5-tetramethylhexa-2,4-dien-3-amine
CID 130286090

Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane?
The IUPAC name of (3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane (CID 144534702) is (3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane.
What is the SMILES notation for (3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane?
The canonical SMILES for (3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane is C=C(Br)/C=C(\C(=C)C)N(C)C.CC.
What is the InChIKey of (3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane?
The InChIKey is LTEAPFOCYVSTMT-MLBSPLJJSA-N. The full InChI is InChI=1S/C9H14BrN.C2H6/c1-7(2)9(11(4)5)6-8(3)10;1-2/h6H,1,3H2,2,4-5H3;1-2H3/b9-6+;.
What are the key properties of (3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane?
(3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane has a molecular weight of 246.19 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-N,N,2-trimethylhexa-1,3,5-trien-3-amine;ethane is sourced from PubChem (CID 144534702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).