(3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine

C9H14BrN — CID 145268848

IUPAC(3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C(/Br)C(=C)NCC
InChIInChI=1S/C9H14BrN/c1-5-11-8(4)9(10)6-7(2)3/h6,11H,2,4-5H2,1,3H3/b9-6+
InChIKeyDYSVVIAIAKEZMN-RMKNXTFCSA-N
MW216.12 g/mol
LogP2.96
Rot. Bonds4

About (3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine

(3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine (PubChem CID 145268848) has the molecular formula C9H14BrN and a molecular weight of 216.12 g/mol. Its IUPAC name is (3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine
PubChem CID145268848
Molecular FormulaC9H14BrN
Molecular Weight216.12 g/mol
Exact Mass215.03
IUPAC Name(3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C(/Br)C(=C)NCC
InChIInChI=1S/C9H14BrN/c1-5-11-8(4)9(10)6-7(2)3/h6,11H,2,4-5H2,1,3H3/b9-6+
InChIKeyDYSVVIAIAKEZMN-RMKNXTFCSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane
CID 143693486
(2E,4E)-N-ethyl-5,6-dimethylhepta-2,4,6-trien-2-amine
CID 143694082
(3E,5E)-5-bromo-4-fluoro-2-methylhepta-1,3,5-triene
CID 88853657
4-fluoro-2-methylpenta-1,3-diene
CID 91548369
(3Z)-2,4-dimethylhexa-1,3-diene;ethane
CID 145177084
ethane;(3Z,5Z)-5-ethyl-2,4-dimethylhepta-1,3,5-triene
CID 144632740
(E)-N-ethylbut-2-en-2-amine
CID 18734703
(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
CID 143383116
(3Z,5Z)-5-ethyl-2,4-dimethylnona-1,3,5,8-tetraene;methane
CID 143713346
4-(ethylamino)pent-3-ene-2-thione
CID 72728390
(E)-N-ethyl-2-methylbut-2-enamide
CID 22451134
(3Z,5Z)-2,5-dimethyl-4-(2-methylpropyl)hepta-1,3,5-triene
CID 164881280

Frequently Asked Questions

What is the IUPAC name of (3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine (CID 145268848) is (3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine is C=C(C)/C=C(/Br)C(=C)NCC.
What is the InChIKey of (3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine?
The InChIKey is DYSVVIAIAKEZMN-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H14BrN/c1-5-11-8(4)9(10)6-7(2)3/h6,11H,2,4-5H2,1,3H3/b9-6+.
What are the key properties of (3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine?
(3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine has a molecular weight of 216.12 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-bromo-N-ethyl-5-methylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 145268848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).