(E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine

C14H17BrClN — CID 138527413

IUPAC(E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine
SMILESC=c1c(Br)ccc/c1=C(Cl)/C=C(/N)C(C)CC
InChIInChI=1S/C14H17BrClN/c1-4-9(2)14(17)8-13(16)11-6-5-7-12(15)10(11)3/h5-9H,3-4,17H2,1-2H3/b13-11+,14-8+
InChIKeyIRKWDDHXAOXFCW-BCMCLHILSA-N
MW314.65 g/mol
LogP3.10
Rot. Bonds3

About (E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine

(E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine (PubChem CID 138527413) has the molecular formula C14H17BrClN and a molecular weight of 314.65 g/mol. Its IUPAC name is (E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine.

Molecular Properties

Compound Name(E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine
PubChem CID138527413
Molecular FormulaC14H17BrClN
Molecular Weight314.65 g/mol
Exact Mass313.02
IUPAC Name(E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine
SMILESC=c1c(Br)ccc/c1=C(Cl)/C=C(/N)C(C)CC
InChIInChI=1S/C14H17BrClN/c1-4-9(2)14(17)8-13(16)11-6-5-7-12(15)10(11)3/h5-9H,3-4,17H2,1-2H3/b13-11+,14-8+
InChIKeyIRKWDDHXAOXFCW-BCMCLHILSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine?
The IUPAC name of (E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine (CID 138527413) is (E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine.
What is the SMILES notation for (E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine?
The canonical SMILES for (E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine is C=c1c(Br)ccc/c1=C(Cl)/C=C(/N)C(C)CC.
What is the InChIKey of (E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine?
The InChIKey is IRKWDDHXAOXFCW-BCMCLHILSA-N. The full InChI is InChI=1S/C14H17BrClN/c1-4-9(2)14(17)8-13(16)11-6-5-7-12(15)10(11)3/h5-9H,3-4,17H2,1-2H3/b13-11+,14-8+.
What are the key properties of (E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine?
(E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine has a molecular weight of 314.65 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1E)-1-(5-bromo-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-chloro-4-methylhex-2-en-3-amine is sourced from PubChem (CID 138527413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).